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 2gir_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.042 0.000 0.993 1 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 1 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 2 M N 0.946 120.543 119.600 -0.004 0.000 2.217 2 M HA 0.159 4.603 4.480 -0.059 0.000 0.354 2 M C 1.687 177.899 176.300 -0.148 0.000 1.225 2 M CA 0.177 55.451 55.300 -0.044 0.000 1.137 2 M CB 1.021 33.601 32.600 -0.034 0.000 1.576 2 M HN 0.529 nan 8.290 nan 0.000 0.461 3 S N 2.433 117.979 115.700 -0.257 0.000 2.382 3 S HA -0.088 4.346 4.470 -0.059 0.000 0.228 3 S C 0.136 174.332 174.600 -0.673 0.000 1.027 3 S CA 0.979 58.903 58.200 -0.461 0.000 0.991 3 S CB -0.211 62.644 63.200 -0.575 0.000 0.823 3 S HN 0.651 nan 8.310 nan 0.000 0.469 4 Y N 0.721 120.856 120.300 -0.276 0.000 2.562 4 Y HA 0.554 5.068 4.550 -0.060 0.000 0.345 4 Y C -0.037 175.538 175.900 -0.540 0.000 1.045 4 Y CA -0.916 56.877 58.100 -0.511 0.000 1.028 4 Y CB 1.973 39.929 38.460 -0.841 0.000 1.297 4 Y HN 0.118 nan 8.280 nan 0.000 0.463 5 T N -2.342 111.939 114.554 -0.455 0.000 2.887 5 T HA 0.697 5.011 4.350 -0.059 0.000 0.288 5 T C -1.310 173.087 174.700 -0.506 0.000 1.021 5 T CA -0.788 61.099 62.100 -0.355 0.000 1.000 5 T CB 1.198 69.987 68.868 -0.131 0.000 1.034 5 T HN 0.551 nan 8.240 nan 0.000 0.467 6 W N 0.863 122.216 121.300 0.089 0.000 2.761 6 W HA 0.470 5.094 4.660 -0.060 0.000 0.340 6 W C 1.428 177.974 176.519 0.046 0.000 1.072 6 W CA -0.790 56.592 57.345 0.063 0.000 1.215 6 W CB 2.198 31.679 29.460 0.035 0.000 1.420 6 W HN 0.923 nan 8.180 nan 0.000 0.519 7 T N -2.236 112.499 114.554 0.302 0.000 3.035 7 T HA 0.293 4.608 4.350 -0.059 0.000 0.259 7 T C 1.467 176.252 174.700 0.143 0.000 1.078 7 T CA 1.009 63.212 62.100 0.172 0.000 1.132 7 T CB 0.004 68.950 68.868 0.130 0.000 0.900 7 T HN 1.203 nan 8.240 nan 0.000 0.480 8 G N 1.253 110.145 108.800 0.153 0.000 2.231 8 G HA2 0.053 3.977 3.960 -0.059 0.000 0.206 8 G HA3 0.053 3.977 3.960 -0.059 0.000 0.206 8 G C 0.350 175.275 174.900 0.043 0.000 0.996 8 G CA -0.121 45.023 45.100 0.074 0.000 0.645 8 G HN 1.088 nan 8.290 nan 0.000 0.498 9 A N 0.777 123.635 122.820 0.063 0.000 2.483 9 A HA 0.643 4.927 4.320 -0.059 0.000 0.238 9 A C 0.777 178.372 177.584 0.018 0.000 1.070 9 A CA 0.263 52.325 52.037 0.041 0.000 0.770 9 A CB 0.207 19.240 19.000 0.055 0.000 1.008 9 A HN 0.865 nan 8.150 nan 0.000 0.497 10 L N 1.710 122.930 121.223 -0.004 0.000 2.421 10 L HA 0.324 4.628 4.340 -0.059 0.000 0.263 10 L C 0.075 176.930 176.870 -0.025 0.000 1.122 10 L CA -0.400 54.420 54.840 -0.033 0.000 0.804 10 L CB 0.784 42.825 42.059 -0.030 0.000 1.150 10 L HN 0.555 nan 8.230 nan 0.000 0.457 11 I N 1.508 122.045 120.570 -0.055 0.000 2.379 11 I HA 0.096 4.230 4.170 -0.059 0.000 0.290 11 I C 0.416 176.524 176.117 -0.016 0.000 1.063 11 I CA -0.015 61.266 61.300 -0.032 0.000 1.351 11 I CB 0.833 38.798 38.000 -0.059 0.000 1.410 11 I HN 0.648 nan 8.210 nan 0.000 0.505 12 T N 4.840 119.395 114.554 0.002 0.000 2.895 12 T HA 0.571 4.885 4.350 -0.059 0.000 0.283 12 T C -2.467 172.246 174.700 0.020 0.000 1.014 12 T CA -2.116 59.989 62.100 0.008 0.000 1.037 12 T CB 1.763 70.636 68.868 0.008 0.000 1.006 12 T HN 0.251 nan 8.240 nan 0.000 0.468 13 P HA 0.256 nan 4.420 nan 0.000 0.274 13 P C 0.366 177.687 177.300 0.034 0.000 1.237 13 P CA -0.667 62.452 63.100 0.033 0.000 0.793 13 P CB 0.871 32.591 31.700 0.033 0.000 0.977 14 C N 0.705 120.030 119.300 0.042 0.000 2.507 14 C HA 0.483 4.907 4.460 -0.059 0.000 0.280 14 C C 1.148 176.158 174.990 0.033 0.000 1.345 14 C CA 1.167 60.209 59.018 0.040 0.000 1.736 14 C CB -0.948 26.823 27.740 0.052 0.000 2.060 14 C HN 0.727 nan 8.230 nan 0.000 0.498 15 A N -0.533 122.309 122.820 0.037 0.000 2.525 15 A HA 0.767 5.051 4.320 -0.059 0.000 0.291 15 A C -0.659 176.950 177.584 0.043 0.000 1.268 15 A CA 0.215 52.274 52.037 0.037 0.000 0.712 15 A CB -0.116 18.907 19.000 0.038 0.000 1.320 15 A HN 0.790 nan 8.150 nan 0.000 0.456 16 A N 0.047 122.894 122.820 0.046 0.000 2.520 16 A HA 0.503 4.788 4.320 -0.059 0.000 0.245 16 A C -0.060 177.567 177.584 0.071 0.000 1.072 16 A CA 0.354 52.423 52.037 0.053 0.000 0.761 16 A CB -0.402 18.628 19.000 0.051 0.000 1.004 16 A HN 0.602 nan 8.150 nan 0.000 0.499 17 E N 1.422 121.669 120.200 0.078 0.000 2.183 17 E HA 0.375 4.690 4.350 -0.059 0.000 0.271 17 E C -0.876 175.806 176.600 0.136 0.000 0.919 17 E CA -0.457 56.004 56.400 0.102 0.000 0.781 17 E CB 1.736 31.485 29.700 0.083 0.000 1.140 17 E HN 0.743 nan 8.360 nan 0.000 0.402 18 E N 0.891 121.216 120.200 0.210 0.000 2.179 18 E HA 0.149 4.463 4.350 -0.059 0.000 0.275 18 E C 0.134 176.954 176.600 0.366 0.000 0.945 18 E CA -0.195 56.370 56.400 0.275 0.000 0.792 18 E CB 1.601 31.503 29.700 0.337 0.000 1.125 18 E HN 0.558 nan 8.360 nan 0.000 0.397 19 S N 2.685 118.570 115.700 0.308 0.000 2.527 19 S HA 0.116 4.551 4.470 -0.059 0.000 0.227 19 S C 0.551 175.402 174.600 0.419 0.000 1.059 19 S CA -0.100 58.301 58.200 0.334 0.000 0.919 19 S CB 0.257 63.588 63.200 0.219 0.000 0.805 19 S HN 0.212 nan 8.310 nan 0.000 0.500 20 K N 1.352 121.930 120.400 0.297 0.000 2.174 20 K HA 0.406 4.690 4.320 -0.059 0.000 0.275 20 K C -0.807 175.856 176.600 0.105 0.000 1.015 20 K CA -0.747 55.673 56.287 0.222 0.000 0.933 20 K CB 0.963 33.530 32.500 0.112 0.000 1.025 20 K HN 0.204 nan 8.250 nan 0.000 0.463 21 L N 5.436 126.711 121.223 0.088 0.000 2.654 21 L HA 0.066 4.370 4.340 -0.059 0.000 0.271 21 L C -2.326 174.307 176.870 -0.395 0.000 1.169 21 L CA -0.970 53.743 54.840 -0.211 0.000 0.947 21 L CB -0.309 41.758 42.059 0.012 0.000 1.232 21 L HN 0.436 nan 8.230 nan 0.000 0.486 22 P HA 0.210 nan 4.420 nan 0.000 0.271 22 P C -0.953 176.120 177.300 -0.378 0.000 1.216 22 P CA -0.040 62.775 63.100 -0.474 0.000 0.776 22 P CB 0.565 31.930 31.700 -0.559 0.000 0.881 23 I N 2.829 123.233 120.570 -0.277 0.000 2.465 23 I HA 0.368 4.502 4.170 -0.059 0.000 0.291 23 I C 0.418 176.427 176.117 -0.179 0.000 1.014 23 I CA -0.650 60.489 61.300 -0.268 0.000 1.093 23 I CB 1.539 39.376 38.000 -0.272 0.000 1.267 23 I HN 0.480 nan 8.210 nan 0.000 0.431 24 N N 4.208 122.815 118.700 -0.154 0.000 3.283 24 N HA 0.451 5.155 4.740 -0.059 0.000 0.338 24 N C 0.446 175.911 175.510 -0.075 0.000 1.517 24 N CA -0.441 52.548 53.050 -0.101 0.000 0.733 24 N CB 0.596 39.027 38.487 -0.094 0.000 1.797 24 N HN 0.403 nan 8.380 nan 0.000 0.637 25 A N -0.619 122.168 122.820 -0.053 0.000 2.121 25 A HA 0.113 4.397 4.320 -0.059 0.000 0.218 25 A C 1.749 179.315 177.584 -0.031 0.000 1.154 25 A CA 0.888 52.902 52.037 -0.038 0.000 0.679 25 A CB -0.908 18.072 19.000 -0.033 0.000 0.795 25 A HN 0.541 nan 8.150 nan 0.000 0.458 26 L N -1.437 119.766 121.223 -0.034 0.000 2.513 26 L HA 0.034 4.338 4.340 -0.059 0.000 0.222 26 L C 2.464 179.354 176.870 0.032 0.000 1.096 26 L CA 0.466 55.303 54.840 -0.006 0.000 0.857 26 L CB -0.084 41.955 42.059 -0.033 0.000 1.026 26 L HN 0.219 nan 8.230 nan 0.000 0.469 27 S N 0.629 116.318 115.700 -0.018 0.000 2.359 27 S HA -0.163 4.271 4.470 -0.059 0.000 0.224 27 S C 1.680 176.305 174.600 0.042 0.000 1.035 27 S CA 1.565 59.744 58.200 -0.034 0.000 1.018 27 S CB -0.279 62.807 63.200 -0.190 0.000 0.876 27 S HN 0.447 nan 8.310 nan 0.000 0.448 28 N N 1.444 120.189 118.700 0.074 0.000 2.381 28 N HA -0.047 4.657 4.740 -0.059 0.000 0.182 28 N C 1.879 177.406 175.510 0.028 0.000 1.025 28 N CA 1.138 54.256 53.050 0.114 0.000 0.888 28 N CB -0.491 38.054 38.487 0.097 0.000 0.965 28 N HN 0.578 nan 8.380 nan 0.000 0.438 29 S N -0.280 115.426 115.700 0.010 0.000 2.423 29 S HA -0.064 4.370 4.470 -0.059 0.000 0.231 29 S C 1.811 176.390 174.600 -0.035 0.000 1.014 29 S CA 0.501 58.676 58.200 -0.041 0.000 0.965 29 S CB -0.235 62.965 63.200 -0.001 0.000 0.785 29 S HN 0.224 nan 8.310 nan 0.000 0.495 30 L N 0.320 121.540 121.223 -0.005 0.000 2.200 30 L HA 0.573 4.878 4.340 -0.059 0.000 0.200 30 L C 0.293 177.207 176.870 0.072 0.000 1.072 30 L CA 0.983 55.815 54.840 -0.014 0.000 0.787 30 L CB 0.079 41.939 42.059 -0.331 0.000 0.957 30 L HN 0.576 nan 8.230 nan 0.000 0.459 31 L N -1.472 119.787 121.223 0.060 0.000 2.565 31 L HA 0.373 4.677 4.340 -0.059 0.000 0.261 31 L C 0.213 177.128 176.870 0.076 0.000 0.932 31 L CA -0.581 54.295 54.840 0.059 0.000 0.878 31 L CB 1.428 43.544 42.059 0.095 0.000 1.333 31 L HN -0.048 nan 8.230 nan 0.000 0.409 32 R N 1.258 121.685 120.500 -0.122 0.000 2.175 32 R HA 0.152 4.457 4.340 -0.059 0.000 0.202 32 R C -0.002 176.059 176.300 -0.399 0.000 1.018 32 R CA 0.293 56.228 56.100 -0.275 0.000 1.029 32 R CB 0.111 30.258 30.300 -0.256 0.000 0.959 32 R HN 0.682 nan 8.270 nan 0.000 0.480 33 H N 0.633 119.613 119.070 -0.150 0.000 2.799 33 H HA 0.085 4.606 4.556 -0.059 0.000 0.225 33 H C 0.528 175.858 175.328 0.004 0.000 1.904 33 H CA -0.294 55.692 56.048 -0.103 0.000 1.344 33 H CB -0.078 29.674 29.762 -0.017 0.000 1.744 33 H HN 0.339 nan 8.280 nan 0.000 0.542 34 H N 0.359 119.519 119.070 0.150 0.000 2.456 34 H HA -0.116 4.404 4.556 -0.060 0.000 0.296 34 H C 1.504 176.907 175.328 0.125 0.000 1.079 34 H CA 0.382 56.496 56.048 0.109 0.000 1.322 34 H CB 0.352 30.153 29.762 0.065 0.000 1.388 34 H HN 0.527 nan 8.280 nan 0.000 0.538 35 N N 0.337 119.163 118.700 0.211 0.000 2.512 35 N HA -0.073 4.631 4.740 -0.059 0.000 0.183 35 N C 1.323 176.937 175.510 0.173 0.000 1.073 35 N CA 0.581 53.729 53.050 0.163 0.000 0.911 35 N CB 0.137 38.680 38.487 0.093 0.000 0.964 35 N HN 0.410 nan 8.380 nan 0.000 0.447 36 M N 0.222 119.936 119.600 0.189 0.000 2.419 36 M HA 0.065 4.509 4.480 -0.059 0.000 0.264 36 M C 0.364 176.830 176.300 0.277 0.000 1.082 36 M CA 0.418 55.839 55.300 0.202 0.000 1.119 36 M CB -0.189 32.519 32.600 0.181 0.000 1.398 36 M HN -0.259 nan 8.290 nan 0.000 0.453 37 V N 1.291 121.374 119.914 0.281 0.000 2.472 37 V HA 0.345 4.429 4.120 -0.059 0.000 0.290 37 V C -0.629 175.699 176.094 0.390 0.000 1.037 37 V CA -0.742 61.726 62.300 0.280 0.000 0.908 37 V CB 0.965 32.938 31.823 0.250 0.000 0.985 37 V HN 0.406 nan 8.190 nan 0.000 0.454 38 Y N 2.267 122.721 120.300 0.257 0.000 2.625 38 Y HA 0.906 5.421 4.550 -0.058 0.000 0.338 38 Y C -0.515 175.483 175.900 0.163 0.000 1.123 38 Y CA -1.424 56.835 58.100 0.265 0.000 1.046 38 Y CB 1.472 40.047 38.460 0.191 0.000 1.299 38 Y HN 0.707 nan 8.280 nan 0.000 0.464 39 A N 1.378 124.302 122.820 0.173 0.000 2.350 39 A HA 0.681 4.965 4.320 -0.059 0.000 0.324 39 A C -0.112 177.592 177.584 0.201 0.000 1.118 39 A CA -0.389 51.561 52.037 -0.145 0.000 0.783 39 A CB 0.521 19.196 19.000 -0.542 0.000 1.236 39 A HN 1.104 nan 8.150 nan 0.000 0.457 40 T N 0.116 114.780 114.554 0.184 0.000 2.918 40 T HA 0.528 4.843 4.350 -0.059 0.000 0.302 40 T C 0.428 175.197 174.700 0.116 0.000 1.045 40 T CA 0.430 62.670 62.100 0.233 0.000 1.114 40 T CB 0.640 69.656 68.868 0.246 0.000 0.965 40 T HN 1.433 nan 8.240 nan 0.000 0.540 41 T N -1.889 112.729 114.554 0.107 0.000 2.864 41 T HA 0.492 4.807 4.350 -0.059 0.000 0.289 41 T C 1.419 176.150 174.700 0.050 0.000 1.082 41 T CA -0.236 61.907 62.100 0.072 0.000 1.009 41 T CB 1.296 70.211 68.868 0.078 0.000 1.234 41 T HN 0.768 nan 8.240 nan 0.000 0.526 42 S N 0.058 115.780 115.700 0.036 0.000 2.469 42 S HA -0.117 4.317 4.470 -0.059 0.000 0.238 42 S C 1.830 176.430 174.600 0.001 0.000 0.998 42 S CA 0.478 58.687 58.200 0.016 0.000 0.957 42 S CB -0.708 62.501 63.200 0.015 0.000 0.764 42 S HN 0.725 nan 8.310 nan 0.000 0.514 43 R N 1.515 122.022 120.500 0.012 0.000 2.159 43 R HA -0.064 4.240 4.340 -0.059 0.000 0.237 43 R C 2.276 178.568 176.300 -0.013 0.000 1.131 43 R CA 1.593 57.694 56.100 0.001 0.000 0.982 43 R CB -0.476 29.832 30.300 0.013 0.000 0.868 43 R HN 0.747 nan 8.270 nan 0.000 0.453 44 S N -0.869 114.828 115.700 -0.006 0.000 2.556 44 S HA 0.221 4.656 4.470 -0.059 0.000 0.216 44 S C 1.783 176.359 174.600 -0.040 0.000 0.970 44 S CA 0.185 58.374 58.200 -0.018 0.000 0.912 44 S CB 0.842 64.042 63.200 0.001 0.000 0.790 44 S HN 0.281 nan 8.310 nan 0.000 0.504 45 A N 2.077 124.866 122.820 -0.051 0.000 1.972 45 A HA 0.191 4.476 4.320 -0.059 0.000 0.219 45 A C 2.256 179.745 177.584 -0.159 0.000 1.169 45 A CA 1.453 53.438 52.037 -0.087 0.000 0.635 45 A CB -1.601 17.348 19.000 -0.085 0.000 0.810 45 A HN 0.635 nan 8.150 nan 0.000 0.446 46 G N -0.177 108.528 108.800 -0.158 0.000 2.422 46 G HA2 -0.159 3.765 3.960 -0.059 0.000 0.218 46 G HA3 -0.159 3.765 3.960 -0.059 0.000 0.218 46 G C 1.526 176.327 174.900 -0.166 0.000 1.146 46 G CA 1.028 46.006 45.100 -0.203 0.000 0.769 46 G HN 0.451 nan 8.290 nan 0.000 0.547 47 L N -0.341 120.820 121.223 -0.105 0.000 2.027 47 L HA -0.023 4.282 4.340 -0.059 0.000 0.206 47 L C 2.906 179.739 176.870 -0.062 0.000 1.074 47 L CA 1.217 56.015 54.840 -0.070 0.000 0.745 47 L CB -0.329 41.701 42.059 -0.047 0.000 0.898 47 L HN 0.144 nan 8.230 nan 0.000 0.433 48 R N 0.509 120.968 120.500 -0.068 0.000 2.083 48 R HA -0.193 4.112 4.340 -0.059 0.000 0.237 48 R C 2.237 178.492 176.300 -0.075 0.000 1.137 48 R CA 1.686 57.759 56.100 -0.045 0.000 0.951 48 R CB -0.503 29.775 30.300 -0.036 0.000 0.851 48 R HN 0.353 nan 8.270 nan 0.000 0.434 49 Q N -0.025 119.647 119.800 -0.213 0.000 2.112 49 Q HA -0.227 4.077 4.340 -0.059 0.000 0.206 49 Q C 2.054 177.982 176.000 -0.119 0.000 0.987 49 Q CA 2.295 57.879 55.803 -0.365 0.000 0.858 49 Q CB -0.125 28.093 28.738 -0.867 0.000 0.905 49 Q HN 0.346 nan 8.270 nan 0.000 0.420 50 K N 0.485 120.833 120.400 -0.086 0.000 2.026 50 K HA -0.191 4.093 4.320 -0.059 0.000 0.208 50 K C 2.060 178.736 176.600 0.127 0.000 1.048 50 K CA 1.324 57.629 56.287 0.031 0.000 0.929 50 K CB -0.079 32.424 32.500 0.006 0.000 0.713 50 K HN -0.082 nan 8.250 nan 0.000 0.439 51 K N 0.828 121.291 120.400 0.105 0.000 2.103 51 K HA -0.126 4.158 4.320 -0.059 0.000 0.207 51 K C 1.695 178.484 176.600 0.315 0.000 1.048 51 K CA 1.364 57.750 56.287 0.165 0.000 0.930 51 K CB 0.062 32.627 32.500 0.109 0.000 0.716 51 K HN 0.170 nan 8.250 nan 0.000 0.444 52 V N -2.530 117.551 119.914 0.279 0.000 3.608 52 V HA 0.158 4.243 4.120 -0.059 0.000 0.269 52 V C 0.114 176.374 176.094 0.277 0.000 1.245 52 V CA 0.249 62.755 62.300 0.343 0.000 1.138 52 V CB 0.046 32.014 31.823 0.242 0.000 0.841 52 V HN 0.015 nan 8.190 nan 0.000 0.451 53 T N 4.411 119.171 114.554 0.343 0.000 2.781 53 T HA 0.717 5.031 4.350 -0.059 0.000 0.305 53 T C -0.752 174.126 174.700 0.297 0.000 1.001 53 T CA -0.044 62.236 62.100 0.299 0.000 0.950 53 T CB 0.196 69.352 68.868 0.480 0.000 0.955 53 T HN 0.615 nan 8.240 nan 0.000 0.471 54 F N -0.249 119.813 119.950 0.186 0.000 2.741 54 F HA 0.677 5.168 4.527 -0.060 0.000 0.313 54 F C -1.140 174.715 175.800 0.092 0.000 1.153 54 F CA -1.713 56.359 58.000 0.121 0.000 0.931 54 F CB 0.714 39.774 39.000 0.100 0.000 1.335 54 F HN 0.180 nan 8.300 nan 0.000 0.460 55 D N 0.753 121.358 120.400 0.343 0.000 2.256 55 D HA 0.457 5.062 4.640 -0.059 0.000 0.250 55 D C -0.883 175.590 176.300 0.288 0.000 1.093 55 D CA -0.059 54.076 54.000 0.225 0.000 0.882 55 D CB 0.922 41.825 40.800 0.171 0.000 1.185 55 D HN 0.548 nan 8.370 nan 0.000 0.437 56 R N 2.456 123.069 120.500 0.188 0.000 2.338 56 R HA 0.554 4.859 4.340 -0.059 0.000 0.317 56 R C -0.901 175.415 176.300 0.027 0.000 0.968 56 R CA -0.670 55.515 56.100 0.141 0.000 0.849 56 R CB 0.940 31.291 30.300 0.085 0.000 1.128 56 R HN 0.315 nan 8.270 nan 0.000 0.448 57 L N 1.800 123.024 121.223 0.002 0.000 2.334 57 L HA 0.520 4.824 4.340 -0.059 0.000 0.273 57 L C -0.556 176.267 176.870 -0.079 0.000 1.013 57 L CA -0.214 54.583 54.840 -0.071 0.000 0.816 57 L CB 1.813 43.850 42.059 -0.036 0.000 1.278 57 L HN 0.541 nan 8.230 nan 0.000 0.431 58 Q N 1.524 121.251 119.800 -0.122 0.000 2.263 58 Q HA 0.648 4.952 4.340 -0.059 0.000 0.266 58 Q C -1.949 173.987 176.000 -0.106 0.000 1.002 58 Q CA -0.409 55.331 55.803 -0.105 0.000 0.790 58 Q CB 2.355 31.013 28.738 -0.132 0.000 1.272 58 Q HN 0.426 nan 8.270 nan 0.000 0.435 59 V N 5.578 125.450 119.914 -0.069 0.000 2.376 59 V HA 0.424 4.508 4.120 -0.059 0.000 0.287 59 V C -0.557 175.526 176.094 -0.019 0.000 1.015 59 V CA -0.552 61.713 62.300 -0.058 0.000 0.834 59 V CB 1.329 33.122 31.823 -0.051 0.000 1.001 59 V HN 0.699 nan 8.190 nan 0.000 0.428 60 L N 5.716 126.879 121.223 -0.100 0.000 2.272 60 L HA 0.619 4.923 4.340 -0.059 0.000 0.289 60 L C -0.122 176.739 176.870 -0.015 0.000 1.032 60 L CA -0.509 54.220 54.840 -0.185 0.000 0.810 60 L CB 1.557 43.327 42.059 -0.481 0.000 1.205 60 L HN 0.698 nan 8.230 nan 0.000 0.422 61 D N 0.554 121.026 120.400 0.120 0.000 2.616 61 D HA 0.146 4.751 4.640 -0.059 0.000 0.260 61 D C 0.225 176.589 176.300 0.106 0.000 1.158 61 D CA -0.601 53.463 54.000 0.107 0.000 1.085 61 D CB 0.891 41.770 40.800 0.132 0.000 1.222 61 D HN 0.284 nan 8.370 nan 0.000 0.626 62 D N -1.283 119.118 120.400 0.002 0.000 2.183 62 D HA -0.127 4.478 4.640 -0.059 0.000 0.203 62 D C 1.764 178.051 176.300 -0.021 0.000 0.969 62 D CA 0.947 54.922 54.000 -0.041 0.000 0.842 62 D CB -0.084 40.643 40.800 -0.121 0.000 0.957 62 D HN 0.411 nan 8.370 nan 0.000 0.484 63 H N -0.248 118.882 119.070 0.099 0.000 2.352 63 H HA -0.167 4.353 4.556 -0.059 0.000 0.299 63 H C 2.008 177.371 175.328 0.059 0.000 1.097 63 H CA 0.968 57.067 56.048 0.086 0.000 1.311 63 H CB -0.617 29.222 29.762 0.128 0.000 1.377 63 H HN 0.328 nan 8.280 nan 0.000 0.504 64 Y N 1.871 122.200 120.300 0.049 0.000 2.145 64 Y HA -0.197 4.318 4.550 -0.059 0.000 0.286 64 Y C 2.689 178.529 175.900 -0.100 0.000 1.145 64 Y CA 1.544 59.547 58.100 -0.161 0.000 1.148 64 Y CB -0.054 38.200 38.460 -0.344 0.000 0.981 64 Y HN -0.058 nan 8.280 nan 0.000 0.507 65 R N 0.011 120.563 120.500 0.086 0.000 2.115 65 R HA -0.131 4.174 4.340 -0.059 0.000 0.230 65 R C 1.712 177.980 176.300 -0.053 0.000 1.111 65 R CA 1.319 57.419 56.100 0.001 0.000 0.976 65 R CB -0.275 30.067 30.300 0.069 0.000 0.870 65 R HN 0.406 nan 8.270 nan 0.000 0.445 66 D N 0.186 120.575 120.400 -0.019 0.000 2.084 66 D HA -0.129 4.475 4.640 -0.059 0.000 0.194 66 D C 1.960 178.237 176.300 -0.038 0.000 0.990 66 D CA 1.103 55.096 54.000 -0.011 0.000 0.826 66 D CB -0.252 40.567 40.800 0.033 0.000 0.971 66 D HN -0.030 nan 8.370 nan 0.000 0.453 67 V N 1.047 120.920 119.914 -0.068 0.000 2.343 67 V HA -0.203 3.881 4.120 -0.059 0.000 0.247 67 V C 2.443 178.463 176.094 -0.125 0.000 1.051 67 V CA 1.017 63.261 62.300 -0.094 0.000 1.036 67 V CB -0.435 31.301 31.823 -0.144 0.000 0.654 67 V HN 0.139 nan 8.190 nan 0.000 0.451 68 L N 0.530 121.615 121.223 -0.229 0.000 2.042 68 L HA -0.187 4.117 4.340 -0.059 0.000 0.210 68 L C 2.406 179.208 176.870 -0.113 0.000 1.076 68 L CA 2.231 56.936 54.840 -0.225 0.000 0.749 68 L CB -0.872 40.988 42.059 -0.331 0.000 0.893 68 L HN 0.271 nan 8.230 nan 0.000 0.432 69 K N -0.489 119.861 120.400 -0.083 0.000 2.063 69 K HA -0.229 4.056 4.320 -0.059 0.000 0.208 69 K C 1.939 178.521 176.600 -0.031 0.000 1.048 69 K CA 2.016 58.275 56.287 -0.046 0.000 0.928 69 K CB -0.102 32.380 32.500 -0.030 0.000 0.713 69 K HN 0.517 nan 8.250 nan 0.000 0.442 70 E N -0.023 120.163 120.200 -0.023 0.000 2.106 70 E HA -0.168 4.146 4.350 -0.059 0.000 0.192 70 E C 2.065 178.665 176.600 0.001 0.000 0.984 70 E CA 1.419 57.818 56.400 -0.002 0.000 0.806 70 E CB -0.041 29.669 29.700 0.015 0.000 0.750 70 E HN 0.353 nan 8.360 nan 0.000 0.458 71 M N 0.569 120.167 119.600 -0.003 0.000 2.132 71 M HA -0.154 4.291 4.480 -0.059 0.000 0.263 71 M C 2.097 178.376 176.300 -0.034 0.000 1.065 71 M CA 1.444 56.739 55.300 -0.009 0.000 1.122 71 M CB -0.123 32.474 32.600 -0.005 0.000 1.365 71 M HN -0.063 nan 8.290 nan 0.000 0.411 72 K N 0.375 120.751 120.400 -0.041 0.000 2.097 72 K HA -0.071 4.214 4.320 -0.059 0.000 0.206 72 K C 2.127 178.712 176.600 -0.024 0.000 1.049 72 K CA 1.342 57.606 56.287 -0.037 0.000 0.933 72 K CB -0.275 32.201 32.500 -0.040 0.000 0.717 72 K HN 0.290 nan 8.250 nan 0.000 0.442 73 A N 2.012 124.820 122.820 -0.019 0.000 1.908 73 A HA -0.222 4.062 4.320 -0.059 0.000 0.218 73 A C 1.911 179.487 177.584 -0.014 0.000 1.181 73 A CA 1.628 53.657 52.037 -0.013 0.000 0.627 73 A CB -0.299 18.696 19.000 -0.008 0.000 0.818 73 A HN 0.196 nan 8.150 nan 0.000 0.445 74 K N -0.438 119.951 120.400 -0.019 0.000 2.057 74 K HA -0.013 4.272 4.320 -0.059 0.000 0.206 74 K C 2.311 178.891 176.600 -0.033 0.000 1.050 74 K CA 1.035 57.306 56.287 -0.027 0.000 0.935 74 K CB -0.339 32.139 32.500 -0.036 0.000 0.715 74 K HN 0.428 nan 8.250 nan 0.000 0.439 75 A N 1.644 124.443 122.820 -0.035 0.000 1.978 75 A HA -0.207 4.077 4.320 -0.059 0.000 0.220 75 A C 2.159 179.735 177.584 -0.013 0.000 1.170 75 A CA 2.182 54.202 52.037 -0.028 0.000 0.636 75 A CB -0.778 18.207 19.000 -0.024 0.000 0.810 75 A HN 0.424 nan 8.150 nan 0.000 0.448 76 S N -0.073 115.620 115.700 -0.011 0.000 2.465 76 S HA -0.168 4.266 4.470 -0.059 0.000 0.241 76 S C 1.745 176.343 174.600 -0.004 0.000 1.000 76 S CA 1.951 60.148 58.200 -0.004 0.000 0.964 76 S CB -1.260 61.937 63.200 -0.004 0.000 0.763 76 S HN 0.850 nan 8.310 nan 0.000 0.512 77 T N -0.863 113.685 114.554 -0.010 0.000 3.088 77 T HA 0.267 4.581 4.350 -0.059 0.000 0.259 77 T C 0.550 175.244 174.700 -0.011 0.000 1.122 77 T CA -0.021 62.073 62.100 -0.010 0.000 1.095 77 T CB -0.491 68.369 68.868 -0.014 0.000 0.930 77 T HN 0.192 nan 8.240 nan 0.000 0.508 78 V N 2.079 121.985 119.914 -0.013 0.000 2.583 78 V HA 0.375 4.459 4.120 -0.059 0.000 0.287 78 V C 0.134 176.226 176.094 -0.003 0.000 1.051 78 V CA -0.772 61.520 62.300 -0.014 0.000 1.010 78 V CB 1.212 33.022 31.823 -0.022 0.000 0.988 78 V HN 0.415 nan 8.190 nan 0.000 0.478 79 K N 3.564 123.962 120.400 -0.002 0.000 2.323 79 K HA 0.777 5.062 4.320 -0.059 0.000 0.259 79 K C -0.796 175.807 176.600 0.006 0.000 0.947 79 K CA -0.464 55.827 56.287 0.006 0.000 0.819 79 K CB 1.650 34.154 32.500 0.007 0.000 1.109 79 K HN 0.823 nan 8.250 nan 0.000 0.429 80 A N 3.949 126.777 122.820 0.013 0.000 2.386 80 A HA 0.497 4.781 4.320 -0.059 0.000 0.311 80 A C -1.315 176.286 177.584 0.029 0.000 1.068 80 A CA -0.954 51.092 52.037 0.015 0.000 0.743 80 A CB 1.068 20.072 19.000 0.008 0.000 1.258 80 A HN 0.849 nan 8.150 nan 0.000 0.429 81 K N 1.462 121.882 120.400 0.033 0.000 2.118 81 K HA 0.724 5.008 4.320 -0.059 0.000 0.254 81 K C -1.136 175.493 176.600 0.047 0.000 0.961 81 K CA -0.734 55.576 56.287 0.037 0.000 0.876 81 K CB 1.349 33.868 32.500 0.031 0.000 1.077 81 K HN 0.381 nan 8.250 nan 0.000 0.440 82 L N 2.696 123.944 121.223 0.041 0.000 2.349 82 L HA 0.201 4.506 4.340 -0.059 0.000 0.275 82 L C -0.763 176.099 176.870 -0.013 0.000 1.115 82 L CA -0.423 54.434 54.840 0.030 0.000 0.820 82 L CB 0.614 42.692 42.059 0.032 0.000 1.135 82 L HN 0.610 nan 8.230 nan 0.000 0.445 83 L N 3.481 124.684 121.223 -0.034 0.000 2.371 83 L HA 0.333 4.638 4.340 -0.059 0.000 0.272 83 L C 0.632 177.413 176.870 -0.149 0.000 1.124 83 L CA 0.400 55.196 54.840 -0.073 0.000 0.816 83 L CB 1.111 43.123 42.059 -0.077 0.000 1.129 83 L HN 0.852 nan 8.230 nan 0.000 0.448 84 S N 1.679 117.299 115.700 -0.133 0.000 2.596 84 S HA 0.171 4.606 4.470 -0.059 0.000 0.260 84 S C 1.351 175.829 174.600 -0.204 0.000 1.336 84 S CA -0.628 57.475 58.200 -0.162 0.000 0.993 84 S CB 0.669 63.803 63.200 -0.110 0.000 0.923 84 S HN 0.336 nan 8.310 nan 0.000 0.567 85 V N 2.220 121.996 119.914 -0.230 0.000 2.287 85 V HA -0.204 3.880 4.120 -0.059 0.000 0.248 85 V C 2.932 178.911 176.094 -0.193 0.000 1.053 85 V CA 2.280 64.424 62.300 -0.260 0.000 1.027 85 V CB -1.281 30.347 31.823 -0.326 0.000 0.646 85 V HN 1.014 nan 8.190 nan 0.000 0.447 86 E N 0.520 120.631 120.200 -0.149 0.000 2.077 86 E HA -0.285 4.029 4.350 -0.059 0.000 0.193 86 E C 1.931 178.458 176.600 -0.121 0.000 0.989 86 E CA 1.687 58.016 56.400 -0.119 0.000 0.800 86 E CB -0.483 29.164 29.700 -0.088 0.000 0.746 86 E HN 0.721 nan 8.360 nan 0.000 0.452 87 E N 1.297 121.421 120.200 -0.127 0.000 2.058 87 E HA -0.157 4.157 4.350 -0.059 0.000 0.194 87 E C 2.199 178.686 176.600 -0.188 0.000 0.997 87 E CA 1.418 57.733 56.400 -0.141 0.000 0.801 87 E CB -0.211 29.412 29.700 -0.128 0.000 0.746 87 E HN 0.415 nan 8.360 nan 0.000 0.450 88 A N 0.673 123.379 122.820 -0.190 0.000 1.902 88 A HA -0.196 4.088 4.320 -0.059 0.000 0.217 88 A C 2.424 179.906 177.584 -0.170 0.000 1.181 88 A CA 1.213 53.130 52.037 -0.199 0.000 0.623 88 A CB -0.851 18.047 19.000 -0.170 0.000 0.818 88 A HN 0.374 nan 8.150 nan 0.000 0.443 89 C N -0.672 118.539 119.300 -0.147 0.000 2.429 89 C HA -0.077 4.347 4.460 -0.059 0.000 0.277 89 C C 2.614 177.536 174.990 -0.114 0.000 1.262 89 C CA 1.420 60.367 59.018 -0.119 0.000 1.733 89 C CB -1.056 26.615 27.740 -0.115 0.000 2.010 89 C HN 0.611 nan 8.230 nan 0.000 0.483 90 K N 0.384 120.714 120.400 -0.116 0.000 2.365 90 K HA 0.052 4.337 4.320 -0.059 0.000 0.199 90 K C 1.399 177.943 176.600 -0.093 0.000 1.045 90 K CA 0.692 56.928 56.287 -0.085 0.000 0.962 90 K CB -0.109 32.349 32.500 -0.070 0.000 0.759 90 K HN 0.504 nan 8.250 nan 0.000 0.469 91 L N 0.742 121.861 121.223 -0.173 0.000 2.599 91 L HA -0.001 4.303 4.340 -0.059 0.000 0.230 91 L C 0.213 176.988 176.870 -0.158 0.000 1.141 91 L CA 0.282 54.986 54.840 -0.226 0.000 0.877 91 L CB -0.027 41.788 42.059 -0.407 0.000 1.009 91 L HN -0.007 nan 8.230 nan 0.000 0.447 92 T N 1.554 116.027 114.554 -0.135 0.000 2.780 92 T HA 0.232 4.546 4.350 -0.059 0.000 0.294 92 T C -2.327 172.229 174.700 -0.240 0.000 0.949 92 T CA -1.235 60.778 62.100 -0.145 0.000 1.074 92 T CB 1.074 69.873 68.868 -0.115 0.000 0.910 92 T HN -0.154 nan 8.240 nan 0.000 0.501 93 P HA 0.112 nan 4.420 nan 0.000 0.265 93 P C -1.867 175.127 177.300 -0.510 0.000 1.193 93 P CA -1.288 61.512 63.100 -0.499 0.000 0.765 93 P CB 0.149 31.694 31.700 -0.258 0.000 0.823 94 P HA -0.181 nan 4.420 nan 0.000 0.217 94 P C 0.410 177.380 177.300 -0.551 0.000 1.148 94 P CA 1.762 64.500 63.100 -0.603 0.000 0.834 94 P CB -0.233 31.044 31.700 -0.706 0.000 0.783 95 H N -2.404 116.525 119.070 -0.236 0.000 2.507 95 H HA 0.277 4.797 4.556 -0.060 0.000 0.294 95 H C 0.530 175.770 175.328 -0.147 0.000 1.064 95 H CA -0.319 55.636 56.048 -0.155 0.000 1.138 95 H CB -0.107 29.579 29.762 -0.126 0.000 1.515 95 H HN -0.012 nan 8.280 nan 0.000 0.547 96 S N 1.211 116.851 115.700 -0.101 0.000 2.568 96 S HA 0.332 4.767 4.470 -0.059 0.000 0.282 96 S C 0.700 175.246 174.600 -0.089 0.000 1.338 96 S CA -0.561 57.573 58.200 -0.110 0.000 1.045 96 S CB 0.199 63.326 63.200 -0.121 0.000 0.873 96 S HN 0.527 nan 8.310 nan 0.000 0.516 97 A N 4.871 127.621 122.820 -0.116 0.000 2.561 97 A HA 0.178 4.462 4.320 -0.059 0.000 0.251 97 A C 0.617 178.177 177.584 -0.039 0.000 1.062 97 A CA 0.012 52.008 52.037 -0.069 0.000 0.761 97 A CB -0.362 18.587 19.000 -0.084 0.000 0.986 97 A HN 0.865 nan 8.150 nan 0.000 0.510 98 K N 2.562 122.933 120.400 -0.048 0.000 2.440 98 K HA 0.218 4.503 4.320 -0.059 0.000 0.270 98 K C 0.361 176.868 176.600 -0.154 0.000 0.980 98 K CA 0.233 56.458 56.287 -0.103 0.000 0.953 98 K CB 0.332 32.775 32.500 -0.096 0.000 0.925 98 K HN 0.442 nan 8.250 nan 0.000 0.497 99 S N 0.701 116.194 115.700 -0.345 0.000 2.572 99 S HA 0.035 4.469 4.470 -0.059 0.000 0.279 99 S C 0.637 175.026 174.600 -0.352 0.000 1.341 99 S CA -0.470 57.487 58.200 -0.405 0.000 1.043 99 S CB 0.563 63.190 63.200 -0.954 0.000 0.887 99 S HN 0.685 nan 8.310 nan 0.000 0.516 100 K N 2.588 122.753 120.400 -0.392 0.000 2.442 100 K HA -0.023 4.261 4.320 -0.059 0.000 0.198 100 K C -0.017 176.174 176.600 -0.682 0.000 1.042 100 K CA 1.093 57.042 56.287 -0.563 0.000 0.958 100 K CB -0.125 31.923 32.500 -0.753 0.000 0.766 100 K HN 0.606 nan 8.250 nan 0.000 0.474 101 F N 0.399 120.192 119.950 -0.261 0.000 2.819 101 F HA 0.262 4.753 4.527 -0.060 0.000 0.294 101 F C 0.968 176.690 175.800 -0.131 0.000 1.166 101 F CA -0.486 57.375 58.000 -0.232 0.000 1.374 101 F CB 0.558 39.295 39.000 -0.438 0.000 0.956 101 F HN 0.038 nan 8.300 nan 0.000 0.509 102 G N 0.810 109.577 108.800 -0.055 0.000 2.212 102 G HA2 -0.276 3.648 3.960 -0.059 0.000 0.255 102 G HA3 -0.276 3.648 3.960 -0.059 0.000 0.255 102 G C -0.461 174.531 174.900 0.153 0.000 1.062 102 G CA 0.218 45.338 45.100 0.034 0.000 0.815 102 G HN 0.611 nan 8.290 nan 0.000 0.497 103 Y N -3.051 117.254 120.300 0.009 0.000 2.656 103 Y HA 0.763 5.277 4.550 -0.060 0.000 0.334 103 Y C 0.330 176.234 175.900 0.007 0.000 1.179 103 Y CA -1.057 57.049 58.100 0.009 0.000 1.050 103 Y CB 0.500 38.972 38.460 0.020 0.000 1.308 103 Y HN 0.724 nan 8.280 nan 0.000 0.456 104 G N -0.176 108.703 108.800 0.131 0.000 3.013 104 G HA2 0.548 4.472 3.960 -0.059 0.000 0.278 104 G HA3 0.548 4.472 3.960 -0.059 0.000 0.278 104 G C 0.191 175.143 174.900 0.086 0.000 1.353 104 G CA -0.784 44.331 45.100 0.025 0.000 1.043 104 G HN 1.228 nan 8.290 nan 0.000 0.523 105 A N -0.517 122.299 122.820 -0.006 0.000 1.972 105 A HA -0.001 4.283 4.320 -0.059 0.000 0.219 105 A C 2.120 179.665 177.584 -0.064 0.000 1.169 105 A CA 1.816 53.828 52.037 -0.041 0.000 0.635 105 A CB -0.321 18.608 19.000 -0.118 0.000 0.810 105 A HN 0.564 nan 8.150 nan 0.000 0.446 106 K N -0.384 119.973 120.400 -0.071 0.000 2.167 106 K HA -0.067 4.217 4.320 -0.059 0.000 0.203 106 K C 1.196 177.775 176.600 -0.035 0.000 1.052 106 K CA 1.046 57.284 56.287 -0.082 0.000 0.956 106 K CB -0.154 32.288 32.500 -0.098 0.000 0.735 106 K HN 0.441 nan 8.250 nan 0.000 0.451 107 D N 0.902 121.312 120.400 0.016 0.000 2.117 107 D HA -0.136 4.469 4.640 -0.059 0.000 0.197 107 D C 2.021 178.318 176.300 -0.004 0.000 0.987 107 D CA 1.064 55.082 54.000 0.030 0.000 0.829 107 D CB -0.079 40.788 40.800 0.113 0.000 0.961 107 D HN -0.058 nan 8.370 nan 0.000 0.460 108 V N 1.391 121.323 119.914 0.031 0.000 2.270 108 V HA -0.217 3.867 4.120 -0.059 0.000 0.245 108 V C 2.519 178.579 176.094 -0.056 0.000 1.043 108 V CA 1.503 63.795 62.300 -0.013 0.000 1.014 108 V CB -0.378 31.473 31.823 0.046 0.000 0.645 108 V HN 0.115 nan 8.190 nan 0.000 0.447 109 R N 0.450 120.911 120.500 -0.065 0.000 2.127 109 R HA -0.120 4.184 4.340 -0.059 0.000 0.238 109 R C 1.743 178.004 176.300 -0.065 0.000 1.134 109 R CA 1.385 57.437 56.100 -0.080 0.000 0.975 109 R CB -0.364 29.869 30.300 -0.111 0.000 0.865 109 R HN 0.541 nan 8.270 nan 0.000 0.447 110 N N 0.855 119.520 118.700 -0.057 0.000 2.398 110 N HA 0.053 4.758 4.740 -0.059 0.000 0.188 110 N C 0.178 175.657 175.510 -0.052 0.000 1.122 110 N CA 0.284 53.305 53.050 -0.048 0.000 0.866 110 N CB 0.360 38.823 38.487 -0.040 0.000 0.970 110 N HN 0.153 nan 8.380 nan 0.000 0.462 111 L N 0.882 122.066 121.223 -0.066 0.000 3.717 111 L HA -0.214 4.090 4.340 -0.059 0.000 0.414 111 L C 0.246 177.072 176.870 -0.074 0.000 1.228 111 L CA -0.041 54.752 54.840 -0.078 0.000 0.918 111 L CB -2.677 39.342 42.059 -0.068 0.000 1.865 111 L HN 0.134 nan 8.230 nan 0.000 0.922 112 S N -1.039 114.615 115.700 -0.077 0.000 2.572 112 S HA 0.328 4.762 4.470 -0.059 0.000 0.279 112 S C 1.482 176.028 174.600 -0.090 0.000 1.341 112 S CA -0.112 58.047 58.200 -0.068 0.000 1.043 112 S CB 1.785 64.953 63.200 -0.053 0.000 0.887 112 S HN 0.456 nan 8.310 nan 0.000 0.516 113 S N 2.903 118.567 115.700 -0.060 0.000 2.370 113 S HA -0.215 4.219 4.470 -0.059 0.000 0.226 113 S C 1.718 176.272 174.600 -0.076 0.000 1.033 113 S CA 1.166 59.335 58.200 -0.052 0.000 1.011 113 S CB -0.667 62.519 63.200 -0.024 0.000 0.852 113 S HN 0.846 nan 8.310 nan 0.000 0.457 114 K N 1.808 122.158 120.400 -0.083 0.000 2.009 114 K HA -0.098 4.186 4.320 -0.059 0.000 0.210 114 K C 2.402 178.834 176.600 -0.280 0.000 1.049 114 K CA 1.333 57.559 56.287 -0.101 0.000 0.929 114 K CB -0.676 31.799 32.500 -0.041 0.000 0.714 114 K HN 0.434 nan 8.250 nan 0.000 0.440 115 A N 0.591 123.135 122.820 -0.461 0.000 1.858 115 A HA -0.133 4.151 4.320 -0.059 0.000 0.216 115 A C 2.281 179.573 177.584 -0.486 0.000 1.190 115 A CA 1.818 53.317 52.037 -0.897 0.000 0.617 115 A CB -0.811 17.827 19.000 -0.604 0.000 0.827 115 A HN 0.192 nan 8.150 nan 0.000 0.443 116 V N 0.960 120.700 119.914 -0.289 0.000 2.407 116 V HA -0.254 3.830 4.120 -0.059 0.000 0.248 116 V C 2.328 178.314 176.094 -0.180 0.000 1.055 116 V CA 2.157 64.303 62.300 -0.256 0.000 1.049 116 V CB -1.013 30.704 31.823 -0.177 0.000 0.662 116 V HN 0.547 nan 8.190 nan 0.000 0.455 117 N N -0.299 118.367 118.700 -0.058 0.000 2.120 117 N HA -0.194 4.511 4.740 -0.059 0.000 0.188 117 N C 1.847 177.376 175.510 0.033 0.000 1.024 117 N CA 1.813 54.892 53.050 0.048 0.000 0.852 117 N CB -0.515 37.992 38.487 0.034 0.000 1.003 117 N HN 0.681 nan 8.380 nan 0.000 0.424 118 H N 0.658 119.654 119.070 -0.122 0.000 2.357 118 H HA 0.124 4.644 4.556 -0.060 0.000 0.301 118 H C 2.035 177.338 175.328 -0.041 0.000 1.082 118 H CA 1.293 57.297 56.048 -0.074 0.000 1.342 118 H CB -0.315 29.442 29.762 -0.009 0.000 1.389 118 H HN 0.136 nan 8.280 nan 0.000 0.511 119 I N -0.443 120.015 120.570 -0.187 0.000 2.226 119 I HA -0.312 3.822 4.170 -0.059 0.000 0.245 119 I C 2.114 178.149 176.117 -0.137 0.000 1.100 119 I CA 1.683 62.864 61.300 -0.199 0.000 1.374 119 I CB -0.409 37.461 38.000 -0.217 0.000 1.057 119 I HN 0.417 nan 8.210 nan 0.000 0.413 120 H N -0.129 118.897 119.070 -0.073 0.000 2.387 120 H HA -0.161 4.360 4.556 -0.059 0.000 0.299 120 H C 2.543 177.883 175.328 0.021 0.000 1.090 120 H CA 1.686 57.730 56.048 -0.008 0.000 1.332 120 H CB 0.037 29.781 29.762 -0.029 0.000 1.386 120 H HN 0.387 nan 8.280 nan 0.000 0.516 121 S N -0.012 115.719 115.700 0.052 0.000 2.387 121 S HA -0.110 4.324 4.470 -0.059 0.000 0.226 121 S C 2.256 176.804 174.600 -0.086 0.000 1.026 121 S CA 1.034 59.221 58.200 -0.022 0.000 0.972 121 S CB -0.627 62.542 63.200 -0.053 0.000 0.814 121 S HN 0.144 nan 8.310 nan 0.000 0.477 122 V N 1.043 120.838 119.914 -0.198 0.000 2.295 122 V HA -0.140 3.944 4.120 -0.059 0.000 0.246 122 V C 2.251 178.346 176.094 0.001 0.000 1.049 122 V CA 1.886 64.093 62.300 -0.155 0.000 1.024 122 V CB -1.096 30.606 31.823 -0.200 0.000 0.648 122 V HN 0.716 nan 8.190 nan 0.000 0.447 123 W N 1.364 122.604 121.300 -0.100 0.000 2.335 123 W HA -0.269 4.356 4.660 -0.059 0.000 0.311 123 W C 2.555 179.054 176.519 -0.034 0.000 1.213 123 W CA 2.390 59.706 57.345 -0.047 0.000 1.274 123 W CB -0.159 29.293 29.460 -0.012 0.000 1.148 123 W HN 0.235 nan 8.180 nan 0.000 0.498 124 K N 0.508 120.961 120.400 0.088 0.000 2.103 124 K HA -0.267 4.017 4.320 -0.059 0.000 0.207 124 K C 1.727 178.264 176.600 -0.104 0.000 1.048 124 K CA 2.248 58.524 56.287 -0.019 0.000 0.930 124 K CB -0.542 31.984 32.500 0.044 0.000 0.716 124 K HN 0.051 nan 8.250 nan 0.000 0.444 125 D N -0.009 120.335 120.400 -0.092 0.000 2.144 125 D HA -0.113 4.492 4.640 -0.059 0.000 0.200 125 D C 1.868 178.081 176.300 -0.145 0.000 0.978 125 D CA 0.792 54.732 54.000 -0.100 0.000 0.833 125 D CB 0.125 40.876 40.800 -0.081 0.000 0.961 125 D HN 0.194 nan 8.370 nan 0.000 0.470 126 L N 0.001 121.096 121.223 -0.213 0.000 2.083 126 L HA -0.130 4.174 4.340 -0.059 0.000 0.209 126 L C 2.414 179.101 176.870 -0.305 0.000 1.083 126 L CA 0.654 55.329 54.840 -0.275 0.000 0.752 126 L CB -0.336 41.492 42.059 -0.386 0.000 0.899 126 L HN 0.226 nan 8.230 nan 0.000 0.433 127 L N -0.719 120.282 121.223 -0.369 0.000 2.093 127 L HA -0.169 4.136 4.340 -0.059 0.000 0.208 127 L C 2.296 179.066 176.870 -0.166 0.000 1.085 127 L CA 1.275 55.941 54.840 -0.291 0.000 0.755 127 L CB -0.385 41.497 42.059 -0.296 0.000 0.904 127 L HN 0.323 nan 8.230 nan 0.000 0.435 128 E N -1.162 118.957 120.200 -0.136 0.000 2.318 128 E HA -0.044 4.270 4.350 -0.059 0.000 0.193 128 E C 0.142 176.697 176.600 -0.075 0.000 0.998 128 E CA 0.149 56.497 56.400 -0.087 0.000 0.859 128 E CB 0.380 30.040 29.700 -0.067 0.000 0.812 128 E HN 0.204 nan 8.360 nan 0.000 0.492 129 D N 0.421 120.769 120.400 -0.086 0.000 2.620 129 D HA 0.053 4.657 4.640 -0.059 0.000 0.252 129 D C -0.170 176.083 176.300 -0.078 0.000 1.207 129 D CA -0.326 53.634 54.000 -0.068 0.000 0.884 129 D CB 1.558 42.323 40.800 -0.057 0.000 1.262 129 D HN -0.051 nan 8.370 nan 0.000 0.552 130 T N 0.435 114.951 114.554 -0.064 0.000 3.228 130 T HA 0.274 4.588 4.350 -0.059 0.000 0.278 130 T C 0.839 175.511 174.700 -0.045 0.000 1.014 130 T CA -0.132 61.930 62.100 -0.064 0.000 0.904 130 T CB 0.127 68.959 68.868 -0.059 0.000 1.110 130 T HN 0.132 nan 8.240 nan 0.000 0.541 131 V N -0.191 119.701 119.914 -0.037 0.000 3.229 131 V HA 0.217 4.302 4.120 -0.059 0.000 0.239 131 V C 0.866 176.953 176.094 -0.012 0.000 1.390 131 V CA 0.136 62.423 62.300 -0.021 0.000 1.231 131 V CB 0.324 32.137 31.823 -0.018 0.000 1.025 131 V HN 0.459 nan 8.190 nan 0.000 0.461 132 T N 4.202 118.747 114.554 -0.015 0.000 2.769 132 T HA 0.260 4.575 4.350 -0.059 0.000 0.293 132 T C -2.472 172.230 174.700 0.004 0.000 0.931 132 T CA -0.735 61.365 62.100 -0.000 0.000 1.139 132 T CB 0.827 69.694 68.868 -0.002 0.000 0.881 132 T HN 0.151 nan 8.240 nan 0.000 0.532 133 P HA 0.116 nan 4.420 nan 0.000 0.264 133 P C -0.218 177.085 177.300 0.006 0.000 1.183 133 P CA -0.030 63.086 63.100 0.026 0.000 0.763 133 P CB 0.354 32.113 31.700 0.099 0.000 0.807 134 I N 2.448 123.004 120.570 -0.024 0.000 2.396 134 I HA 0.138 4.273 4.170 -0.059 0.000 0.292 134 I C 0.907 177.013 176.117 -0.020 0.000 0.999 134 I CA -0.471 60.821 61.300 -0.013 0.000 1.310 134 I CB 0.751 38.735 38.000 -0.027 0.000 1.404 134 I HN 0.298 nan 8.210 nan 0.000 0.496 135 D N 4.480 124.885 120.400 0.008 0.000 2.414 135 D HA 0.162 4.766 4.640 -0.059 0.000 0.242 135 D C -0.287 175.986 176.300 -0.046 0.000 1.129 135 D CA 0.255 54.246 54.000 -0.015 0.000 0.885 135 D CB 0.822 41.630 40.800 0.012 0.000 1.198 135 D HN 0.603 nan 8.370 nan 0.000 0.437 136 T N -0.582 113.915 114.554 -0.094 0.000 2.916 136 T HA 0.618 4.933 4.350 -0.059 0.000 0.292 136 T C -0.284 174.274 174.700 -0.237 0.000 1.055 136 T CA -0.932 61.075 62.100 -0.156 0.000 1.009 136 T CB 1.485 70.281 68.868 -0.120 0.000 1.118 136 T HN 0.204 nan 8.240 nan 0.000 0.497 137 T N 2.124 116.392 114.554 -0.477 0.000 2.829 137 T HA 0.581 4.895 4.350 -0.059 0.000 0.282 137 T C -0.417 174.022 174.700 -0.435 0.000 0.990 137 T CA -0.595 61.191 62.100 -0.523 0.000 1.028 137 T CB 0.693 69.057 68.868 -0.839 0.000 0.951 137 T HN 0.711 nan 8.240 nan 0.000 0.460 138 I N 4.217 124.688 120.570 -0.165 0.000 2.378 138 I HA 0.508 4.643 4.170 -0.059 0.000 0.291 138 I C -0.993 175.143 176.117 0.032 0.000 0.992 138 I CA -0.802 60.488 61.300 -0.017 0.000 1.154 138 I CB 0.644 38.689 38.000 0.074 0.000 1.315 138 I HN 0.409 nan 8.210 nan 0.000 0.448 139 M N 6.484 126.150 119.600 0.110 0.000 2.518 139 M HA 0.492 4.936 4.480 -0.059 0.000 0.300 139 M C -0.450 175.911 176.300 0.103 0.000 1.175 139 M CA -0.609 54.764 55.300 0.122 0.000 0.890 139 M CB 1.832 34.556 32.600 0.205 0.000 1.710 139 M HN 0.594 nan 8.290 nan 0.000 0.453 140 A N 2.617 125.478 122.820 0.068 0.000 2.366 140 A HA 0.413 4.698 4.320 -0.059 0.000 0.272 140 A C 0.043 177.666 177.584 0.064 0.000 1.135 140 A CA -0.353 51.718 52.037 0.056 0.000 0.804 140 A CB 0.181 19.202 19.000 0.034 0.000 1.064 140 A HN 0.754 nan 8.150 nan 0.000 0.499 141 K N 1.999 122.440 120.400 0.068 0.000 2.270 141 K HA 0.104 4.389 4.320 -0.059 0.000 0.276 141 K C -0.642 175.975 176.600 0.028 0.000 1.023 141 K CA 0.064 56.380 56.287 0.048 0.000 0.955 141 K CB 0.563 33.097 32.500 0.057 0.000 0.975 141 K HN 0.767 nan 8.250 nan 0.000 0.471 142 N N 2.757 121.444 118.700 -0.020 0.000 2.527 142 N HA 0.103 4.807 4.740 -0.059 0.000 0.236 142 N C -1.223 174.177 175.510 -0.184 0.000 0.999 142 N CA -0.311 52.693 53.050 -0.078 0.000 0.935 142 N CB 0.946 39.382 38.487 -0.084 0.000 1.132 142 N HN 0.384 nan 8.380 nan 0.000 0.511 143 E N 0.819 120.905 120.200 -0.190 0.000 2.288 143 E HA 0.456 4.770 4.350 -0.059 0.000 0.268 143 E C -0.870 175.343 176.600 -0.645 0.000 0.885 143 E CA -1.012 55.152 56.400 -0.393 0.000 0.767 143 E CB 2.482 32.004 29.700 -0.296 0.000 1.220 143 E HN 0.076 nan 8.360 nan 0.000 0.427 144 V N 2.957 122.333 119.914 -0.896 0.000 2.472 144 V HA 0.472 4.557 4.120 -0.059 0.000 0.290 144 V C -0.780 174.632 176.094 -1.137 0.000 1.037 144 V CA -0.252 61.532 62.300 -0.860 0.000 0.908 144 V CB 0.182 31.628 31.823 -0.627 0.000 0.985 144 V HN 0.510 nan 8.190 nan 0.000 0.454 145 F N 2.011 121.605 119.950 -0.594 0.000 2.675 145 F HA 0.591 5.083 4.527 -0.059 0.000 0.324 145 F C 0.110 175.695 175.800 -0.358 0.000 1.106 145 F CA -0.748 56.980 58.000 -0.453 0.000 0.970 145 F CB 1.257 39.999 39.000 -0.431 0.000 1.385 145 F HN 0.496 nan 8.300 nan 0.000 0.489 146 C N 2.558 121.933 119.300 0.125 0.000 2.365 146 C HA 0.766 5.190 4.460 -0.059 0.000 0.351 146 C C 0.142 175.335 174.990 0.339 0.000 1.240 146 C CA -0.707 58.427 59.018 0.192 0.000 2.062 146 C CB 0.018 27.835 27.740 0.128 0.000 2.387 146 C HN 0.698 nan 8.230 nan 0.000 0.537 147 V N 5.062 125.210 119.914 0.389 0.000 2.872 147 V HA 0.404 4.488 4.120 -0.059 0.000 0.307 147 V C -0.082 176.102 176.094 0.150 0.000 1.072 147 V CA 0.320 62.796 62.300 0.294 0.000 1.148 147 V CB 0.205 32.122 31.823 0.157 0.000 0.954 147 V HN 1.326 nan 8.190 nan 0.000 0.490 155 K N 2.387 122.765 120.400 -0.036 0.000 2.270 155 K HA 0.298 4.582 4.320 -0.059 0.000 0.276 155 K C -2.241 174.351 176.600 -0.013 0.000 1.023 155 K CA -1.586 54.651 56.287 -0.083 0.000 0.955 155 K CB 0.486 32.800 32.500 -0.309 0.000 0.975 155 K HN 0.197 nan 8.250 nan 0.000 0.471 156 P HA 0.031 nan 4.420 nan 0.000 0.274 156 P C -0.930 176.393 177.300 0.039 0.000 1.231 156 P CA -0.398 62.705 63.100 0.005 0.000 0.790 156 P CB 0.624 32.316 31.700 -0.013 0.000 0.951 157 A N 3.206 126.062 122.820 0.060 0.000 2.498 157 A HA 0.089 4.373 4.320 -0.059 0.000 0.239 157 A C 0.564 178.190 177.584 0.071 0.000 1.068 157 A CA 0.008 52.097 52.037 0.087 0.000 0.766 157 A CB -0.243 18.797 19.000 0.068 0.000 1.003 157 A HN 0.445 nan 8.150 nan 0.000 0.497 158 R N 0.433 120.995 120.500 0.103 0.000 2.615 158 R HA 0.392 4.696 4.340 -0.059 0.000 0.270 158 R C -0.925 175.429 176.300 0.090 0.000 1.081 158 R CA -0.641 55.520 56.100 0.100 0.000 1.154 158 R CB 0.237 30.615 30.300 0.129 0.000 1.063 158 R HN 0.478 nan 8.270 nan 0.000 0.519 159 L N 1.962 123.242 121.223 0.096 0.000 2.331 159 L HA 0.492 4.796 4.340 -0.059 0.000 0.275 159 L C -0.294 176.661 176.870 0.143 0.000 1.022 159 L CA -0.662 54.239 54.840 0.101 0.000 0.812 159 L CB 1.288 43.393 42.059 0.077 0.000 1.257 159 L HN 0.502 nan 8.230 nan 0.000 0.435 160 I N 2.017 122.688 120.570 0.169 0.000 2.509 160 I HA 0.653 4.787 4.170 -0.059 0.000 0.293 160 I C -1.121 175.165 176.117 0.281 0.000 1.020 160 I CA -0.365 61.073 61.300 0.229 0.000 1.088 160 I CB 1.949 40.087 38.000 0.229 0.000 1.267 160 I HN 0.209 nan 8.210 nan 0.000 0.430 161 V N 8.517 128.600 119.914 0.282 0.000 2.443 161 V HA 0.574 4.658 4.120 -0.059 0.000 0.293 161 V C -0.944 175.305 176.094 0.257 0.000 1.021 161 V CA -0.460 61.950 62.300 0.185 0.000 0.848 161 V CB 1.090 33.007 31.823 0.157 0.000 0.998 161 V HN 0.587 nan 8.190 nan 0.000 0.424 162 F N 5.085 125.080 119.950 0.075 0.000 2.601 162 F HA 0.947 5.439 4.527 -0.058 0.000 0.309 162 F C -3.042 172.797 175.800 0.064 0.000 1.089 162 F CA -2.669 55.376 58.000 0.075 0.000 0.940 162 F CB 1.739 40.778 39.000 0.065 0.000 1.273 162 F HN 0.293 nan 8.300 nan 0.000 0.450 163 P HA 0.179 nan 4.420 nan 0.000 0.282 163 P C -1.022 176.412 177.300 0.223 0.000 1.287 163 P CA -0.153 63.022 63.100 0.124 0.000 0.792 163 P CB 1.074 32.853 31.700 0.131 0.000 1.163 164 D N -0.931 119.576 120.400 0.178 0.000 2.400 164 D HA -0.043 4.561 4.640 -0.059 0.000 0.238 164 D C 1.374 177.809 176.300 0.225 0.000 1.157 164 D CA -0.283 53.843 54.000 0.210 0.000 0.889 164 D CB 0.263 41.228 40.800 0.274 0.000 1.199 164 D HN 0.102 nan 8.370 nan 0.000 0.436 165 L N 3.512 124.842 121.223 0.179 0.000 2.051 165 L HA -0.083 4.221 4.340 -0.059 0.000 0.214 165 L C 2.062 179.073 176.870 0.235 0.000 1.076 165 L CA 2.685 57.619 54.840 0.157 0.000 0.758 165 L CB -1.152 40.946 42.059 0.064 0.000 0.890 165 L HN 0.674 nan 8.230 nan 0.000 0.433 166 G N -1.320 107.692 108.800 0.353 0.000 2.440 166 G HA2 -0.229 3.695 3.960 -0.059 0.000 0.218 166 G HA3 -0.229 3.695 3.960 -0.059 0.000 0.218 166 G C 1.528 176.537 174.900 0.182 0.000 1.154 166 G CA 1.190 46.500 45.100 0.350 0.000 0.767 166 G HN 0.379 nan 8.290 nan 0.000 0.552 167 V N 0.687 120.711 119.914 0.183 0.000 2.358 167 V HA -0.131 3.953 4.120 -0.059 0.000 0.246 167 V C 2.911 179.092 176.094 0.145 0.000 1.047 167 V CA 1.808 64.191 62.300 0.138 0.000 1.035 167 V CB -0.448 31.449 31.823 0.124 0.000 0.658 167 V HN 0.326 nan 8.190 nan 0.000 0.452 168 R N -0.195 120.398 120.500 0.154 0.000 2.096 168 R HA -0.122 4.182 4.340 -0.059 0.000 0.235 168 R C 2.231 178.593 176.300 0.104 0.000 1.127 168 R CA 1.455 57.637 56.100 0.137 0.000 0.968 168 R CB -0.641 29.732 30.300 0.122 0.000 0.861 168 R HN 0.425 nan 8.270 nan 0.000 0.440 169 V N 0.470 120.438 119.914 0.090 0.000 2.358 169 V HA -0.282 3.802 4.120 -0.059 0.000 0.246 169 V C 2.498 178.622 176.094 0.049 0.000 1.047 169 V CA 1.525 63.847 62.300 0.037 0.000 1.035 169 V CB -0.468 31.363 31.823 0.013 0.000 0.658 169 V HN 0.442 nan 8.190 nan 0.000 0.452 170 C N -0.082 119.290 119.300 0.121 0.000 2.425 170 C HA -0.131 4.294 4.460 -0.059 0.000 0.277 170 C C 2.658 177.814 174.990 0.276 0.000 1.280 170 C CA 0.815 59.984 59.018 0.251 0.000 1.744 170 C CB -1.002 26.938 27.740 0.334 0.000 1.989 170 C HN 0.621 nan 8.230 nan 0.000 0.491 171 E N 0.866 121.187 120.200 0.202 0.000 2.085 171 E HA -0.232 4.083 4.350 -0.059 0.000 0.194 171 E C 2.132 178.844 176.600 0.187 0.000 0.994 171 E CA 1.221 57.749 56.400 0.214 0.000 0.801 171 E CB -0.141 29.696 29.700 0.227 0.000 0.743 171 E HN 0.643 nan 8.360 nan 0.000 0.453 172 K N 0.350 120.829 120.400 0.131 0.000 2.026 172 K HA -0.098 4.186 4.320 -0.059 0.000 0.208 172 K C 2.207 178.859 176.600 0.087 0.000 1.048 172 K CA 1.334 57.683 56.287 0.103 0.000 0.929 172 K CB -0.113 32.373 32.500 -0.023 0.000 0.713 172 K HN 0.096 nan 8.250 nan 0.000 0.439 173 M N 0.271 119.883 119.600 0.021 0.000 2.108 173 M HA -0.195 4.250 4.480 -0.059 0.000 0.261 173 M C 2.391 178.734 176.300 0.072 0.000 1.066 173 M CA 1.796 57.051 55.300 -0.074 0.000 1.107 173 M CB -0.307 32.063 32.600 -0.384 0.000 1.356 173 M HN 0.252 nan 8.290 nan 0.000 0.406 174 A N -0.668 122.301 122.820 0.249 0.000 1.930 174 A HA 0.047 4.332 4.320 -0.059 0.000 0.215 174 A C 1.832 179.509 177.584 0.156 0.000 1.176 174 A CA 1.129 53.348 52.037 0.302 0.000 0.632 174 A CB -0.143 19.067 19.000 0.350 0.000 0.819 174 A HN 0.497 nan 8.150 nan 0.000 0.445 175 L N -3.278 118.023 121.223 0.129 0.000 2.993 175 L HA 0.191 4.495 4.340 -0.059 0.000 0.264 175 L C 1.848 178.746 176.870 0.047 0.000 1.154 175 L CA 0.024 54.883 54.840 0.032 0.000 0.972 175 L CB 0.061 42.109 42.059 -0.018 0.000 1.373 175 L HN 0.436 nan 8.230 nan 0.000 0.564 176 Y N 1.585 121.892 120.300 0.011 0.000 2.114 176 Y HA -0.355 4.158 4.550 -0.062 0.000 0.282 176 Y C 2.198 178.118 175.900 0.033 0.000 1.165 176 Y CA 2.365 60.482 58.100 0.030 0.000 1.148 176 Y CB 0.042 38.503 38.460 0.002 0.000 0.972 176 Y HN 0.223 nan 8.280 nan 0.000 0.504 177 D N -0.767 119.669 120.400 0.060 0.000 2.117 177 D HA -0.178 4.426 4.640 -0.059 0.000 0.197 177 D C 2.249 178.490 176.300 -0.099 0.000 0.987 177 D CA 1.544 55.528 54.000 -0.027 0.000 0.829 177 D CB -0.264 40.567 40.800 0.050 0.000 0.961 177 D HN 0.253 nan 8.370 nan 0.000 0.460 178 V N 0.475 120.336 119.914 -0.088 0.000 2.233 178 V HA -0.258 3.826 4.120 -0.059 0.000 0.247 178 V C 2.690 178.676 176.094 -0.180 0.000 1.050 178 V CA 1.983 64.207 62.300 -0.127 0.000 1.010 178 V CB -0.842 30.873 31.823 -0.180 0.000 0.637 178 V HN 0.346 nan 8.190 nan 0.000 0.444 179 V N -2.359 117.426 119.914 -0.214 0.000 2.913 179 V HA -0.091 3.993 4.120 -0.059 0.000 0.260 179 V C 2.003 177.942 176.094 -0.259 0.000 1.098 179 V CA 2.080 64.246 62.300 -0.223 0.000 1.121 179 V CB -0.396 31.317 31.823 -0.183 0.000 0.714 179 V HN 0.466 nan 8.190 nan 0.000 0.487 180 S N 0.132 115.668 115.700 -0.272 0.000 2.478 180 S HA 0.030 4.464 4.470 -0.059 0.000 0.222 180 S C 1.797 176.299 174.600 -0.164 0.000 1.008 180 S CA 1.300 59.358 58.200 -0.237 0.000 0.928 180 S CB 0.107 63.108 63.200 -0.331 0.000 0.781 180 S HN 0.777 nan 8.310 nan 0.000 0.518 181 T N 1.293 115.747 114.554 -0.166 0.000 3.019 181 T HA 0.296 4.610 4.350 -0.059 0.000 0.247 181 T C 1.603 176.202 174.700 -0.168 0.000 0.992 181 T CA -0.196 61.826 62.100 -0.131 0.000 1.036 181 T CB -0.079 68.739 68.868 -0.085 0.000 1.063 181 T HN 0.185 nan 8.240 nan 0.000 0.476 182 L N 1.997 123.115 121.223 -0.176 0.000 2.027 182 L HA 0.043 4.347 4.340 -0.059 0.000 0.206 182 L C -1.049 175.658 176.870 -0.271 0.000 1.074 182 L CA 1.291 56.034 54.840 -0.161 0.000 0.745 182 L CB -0.851 41.161 42.059 -0.078 0.000 0.898 182 L HN 0.106 nan 8.230 nan 0.000 0.433 183 P HA -0.225 nan 4.420 nan 0.000 0.215 183 P C 1.377 178.233 177.300 -0.740 0.000 1.153 183 P CA 1.284 63.951 63.100 -0.721 0.000 0.853 183 P CB -0.175 30.737 31.700 -1.313 0.000 0.788 184 Q N 0.029 119.443 119.800 -0.644 0.000 2.167 184 Q HA -0.094 4.210 4.340 -0.059 0.000 0.202 184 Q C 1.939 177.810 176.000 -0.215 0.000 0.970 184 Q CA 1.397 57.009 55.803 -0.318 0.000 0.855 184 Q CB -0.679 27.974 28.738 -0.142 0.000 0.911 184 Q HN 0.081 nan 8.270 nan 0.000 0.438 185 V N 0.075 119.869 119.914 -0.201 0.000 2.358 185 V HA -0.198 3.887 4.120 -0.059 0.000 0.246 185 V C 2.496 178.502 176.094 -0.145 0.000 1.047 185 V CA 1.396 63.615 62.300 -0.135 0.000 1.035 185 V CB -0.418 31.342 31.823 -0.105 0.000 0.658 185 V HN 0.127 nan 8.190 nan 0.000 0.452 186 V N -0.649 119.145 119.914 -0.200 0.000 2.453 186 V HA -0.154 3.930 4.120 -0.059 0.000 0.247 186 V C 2.000 177.927 176.094 -0.278 0.000 1.048 186 V CA 2.031 64.210 62.300 -0.202 0.000 1.049 186 V CB -0.378 31.316 31.823 -0.215 0.000 0.672 186 V HN 0.483 nan 8.190 nan 0.000 0.457 187 M N -1.256 118.115 119.600 -0.381 0.000 2.337 187 M HA 0.375 4.819 4.480 -0.059 0.000 0.256 187 M C 1.469 177.656 176.300 -0.188 0.000 1.075 187 M CA 0.698 55.710 55.300 -0.480 0.000 1.024 187 M CB 0.507 32.689 32.600 -0.696 0.000 1.429 187 M HN 0.415 nan 8.290 nan 0.000 0.497 188 G N 1.921 110.640 108.800 -0.135 0.000 2.634 188 G HA2 -0.406 3.518 3.960 -0.059 0.000 0.309 188 G HA3 -0.406 3.518 3.960 -0.059 0.000 0.309 188 G C 0.879 175.743 174.900 -0.059 0.000 1.265 188 G CA 1.031 46.093 45.100 -0.063 0.000 0.998 188 G HN 0.543 nan 8.290 nan 0.000 0.551 189 S N -0.731 114.962 115.700 -0.012 0.000 2.469 189 S HA 0.039 4.474 4.470 -0.059 0.000 0.238 189 S C 2.204 176.681 174.600 -0.205 0.000 0.998 189 S CA 1.976 60.130 58.200 -0.076 0.000 0.957 189 S CB -0.151 63.106 63.200 0.094 0.000 0.764 189 S HN 0.993 nan 8.310 nan 0.000 0.514 190 S N 0.235 115.923 115.700 -0.018 0.000 2.515 190 S HA 0.104 4.538 4.470 -0.059 0.000 0.231 190 S C 0.229 174.820 174.600 -0.015 0.000 0.987 190 S CA -0.016 58.213 58.200 0.048 0.000 0.936 190 S CB -0.418 62.916 63.200 0.224 0.000 0.766 190 S HN 0.713 nan 8.310 nan 0.000 0.528 191 Y N 2.758 122.914 120.300 -0.240 0.000 2.531 191 Y HA 0.468 4.983 4.550 -0.058 0.000 0.347 191 Y C 1.226 176.908 175.900 -0.363 0.000 1.024 191 Y CA -1.380 56.550 58.100 -0.285 0.000 1.306 191 Y CB 0.136 38.429 38.460 -0.278 0.000 1.149 191 Y HN 0.040 nan 8.280 nan 0.000 0.527 192 G N 4.447 112.800 108.800 -0.745 0.000 2.421 192 G HA2 -0.234 3.691 3.960 -0.059 0.000 0.217 192 G HA3 -0.234 3.691 3.960 -0.059 0.000 0.217 192 G C 1.016 175.400 174.900 -0.860 0.000 1.143 192 G CA 0.196 44.891 45.100 -0.674 0.000 0.784 192 G HN 0.636 nan 8.290 nan 0.000 0.541 193 F N 1.370 120.630 119.950 -1.150 0.000 2.699 193 F HA 0.049 4.537 4.527 -0.065 0.000 0.298 193 F C 2.798 178.362 175.800 -0.394 0.000 1.154 193 F CA 0.774 58.212 58.000 -0.936 0.000 1.457 193 F CB -0.096 38.327 39.000 -0.961 0.000 1.106 193 F HN 0.364 nan 8.300 nan 0.000 0.585 194 Q N -0.660 118.887 119.800 -0.423 0.000 2.472 194 Q HA -0.089 4.215 4.340 -0.059 0.000 0.208 194 Q C -0.657 175.212 176.000 -0.219 0.000 0.958 194 Q CA 0.769 56.424 55.803 -0.246 0.000 0.932 194 Q CB -0.299 28.210 28.738 -0.382 0.000 1.007 194 Q HN 0.291 nan 8.270 nan 0.000 0.508 195 Y N 1.767 122.086 120.300 0.032 0.000 2.341 195 Y HA 0.297 4.806 4.550 -0.069 0.000 0.337 195 Y C 0.558 176.320 175.900 -0.229 0.000 1.014 195 Y CA -1.378 56.676 58.100 -0.076 0.000 1.111 195 Y CB 1.517 39.893 38.460 -0.141 0.000 1.194 195 Y HN 0.108 nan 8.280 nan 0.000 0.462 196 S N 2.938 118.312 115.700 -0.544 0.000 2.587 196 S HA 0.131 4.565 4.470 -0.059 0.000 0.260 196 S C -1.939 172.349 174.600 -0.520 0.000 1.353 196 S CA -0.871 56.532 58.200 -1.327 0.000 0.995 196 S CB 0.902 63.449 63.200 -1.088 0.000 0.912 196 S HN 0.451 nan 8.310 nan 0.000 0.568 197 P HA 0.015 nan 4.420 nan 0.000 0.215 197 P C 1.733 178.971 177.300 -0.103 0.000 1.153 197 P CA 1.677 64.678 63.100 -0.164 0.000 0.853 197 P CB -0.550 31.108 31.700 -0.070 0.000 0.788 198 G N -0.267 108.445 108.800 -0.147 0.000 2.418 198 G HA2 -0.276 3.648 3.960 -0.059 0.000 0.217 198 G HA3 -0.276 3.648 3.960 -0.059 0.000 0.217 198 G C 1.556 176.408 174.900 -0.080 0.000 1.158 198 G CA 0.618 45.680 45.100 -0.063 0.000 0.771 198 G HN 0.298 nan 8.290 nan 0.000 0.545 199 Q N -0.475 119.255 119.800 -0.117 0.000 2.084 199 Q HA -0.046 4.258 4.340 -0.059 0.000 0.202 199 Q C 2.616 178.465 176.000 -0.252 0.000 0.978 199 Q CA 1.145 56.889 55.803 -0.098 0.000 0.844 199 Q CB -0.172 28.593 28.738 0.045 0.000 0.898 199 Q HN 0.469 nan 8.270 nan 0.000 0.426 200 R N 0.358 120.728 120.500 -0.217 0.000 2.083 200 R HA -0.162 4.143 4.340 -0.059 0.000 0.237 200 R C 2.118 178.325 176.300 -0.156 0.000 1.137 200 R CA 1.479 57.428 56.100 -0.253 0.000 0.951 200 R CB -0.244 30.009 30.300 -0.079 0.000 0.851 200 R HN 0.104 nan 8.270 nan 0.000 0.434 201 V N 1.187 121.041 119.914 -0.099 0.000 2.332 201 V HA -0.253 3.831 4.120 -0.059 0.000 0.248 201 V C 2.326 178.350 176.094 -0.117 0.000 1.055 201 V CA 2.302 64.550 62.300 -0.085 0.000 1.038 201 V CB -0.580 31.232 31.823 -0.018 0.000 0.651 201 V HN 0.502 nan 8.190 nan 0.000 0.450 202 E N -0.427 119.716 120.200 -0.095 0.000 2.077 202 E HA -0.263 4.052 4.350 -0.059 0.000 0.193 202 E C 2.049 178.585 176.600 -0.106 0.000 0.989 202 E CA 1.544 57.892 56.400 -0.087 0.000 0.800 202 E CB -0.243 29.429 29.700 -0.047 0.000 0.746 202 E HN 0.542 nan 8.360 nan 0.000 0.452 203 F N 0.937 120.706 119.950 -0.301 0.000 2.134 203 F HA -0.139 4.351 4.527 -0.063 0.000 0.299 203 F C 1.762 177.436 175.800 -0.210 0.000 1.097 203 F CA 1.356 59.167 58.000 -0.314 0.000 1.264 203 F CB -0.151 38.481 39.000 -0.613 0.000 1.001 203 F HN 0.025 nan 8.300 nan 0.000 0.479 204 L N -0.959 120.117 121.223 -0.245 0.000 2.056 204 L HA -0.194 4.110 4.340 -0.059 0.000 0.207 204 L C 2.358 179.075 176.870 -0.255 0.000 1.078 204 L CA 0.920 55.600 54.840 -0.265 0.000 0.749 204 L CB -0.765 41.190 42.059 -0.174 0.000 0.901 204 L HN -0.014 nan 8.230 nan 0.000 0.433 205 V N -0.023 119.729 119.914 -0.271 0.000 2.307 205 V HA -0.239 3.845 4.120 -0.059 0.000 0.245 205 V C 2.195 178.181 176.094 -0.179 0.000 1.045 205 V CA 1.714 63.839 62.300 -0.292 0.000 1.024 205 V CB -0.638 30.911 31.823 -0.457 0.000 0.651 205 V HN 0.467 nan 8.190 nan 0.000 0.449 206 N N 0.131 118.713 118.700 -0.198 0.000 2.166 206 N HA -0.132 4.573 4.740 -0.059 0.000 0.186 206 N C 1.907 177.300 175.510 -0.195 0.000 1.019 206 N CA 1.908 54.860 53.050 -0.163 0.000 0.856 206 N CB -0.602 37.801 38.487 -0.140 0.000 0.993 206 N HN 0.464 nan 8.380 nan 0.000 0.426 207 T N 0.528 114.884 114.554 -0.331 0.000 2.708 207 T HA -0.149 4.166 4.350 -0.059 0.000 0.266 207 T C 1.515 176.131 174.700 -0.140 0.000 1.037 207 T CA 0.696 62.600 62.100 -0.327 0.000 1.146 207 T CB -0.306 68.224 68.868 -0.562 0.000 0.865 207 T HN 0.421 nan 8.240 nan 0.000 0.435 208 W N 2.294 123.434 121.300 -0.267 0.000 2.318 208 W HA -0.159 4.466 4.660 -0.059 0.000 0.313 208 W C 1.833 178.265 176.519 -0.145 0.000 1.221 208 W CA 1.389 58.619 57.345 -0.191 0.000 1.266 208 W CB -0.190 29.151 29.460 -0.198 0.000 1.150 208 W HN 0.272 nan 8.180 nan 0.000 0.496 209 K N 0.216 120.628 120.400 0.020 0.000 2.283 209 K HA -0.131 4.153 4.320 -0.059 0.000 0.202 209 K C 2.155 178.696 176.600 -0.098 0.000 1.048 209 K CA 1.570 57.834 56.287 -0.038 0.000 0.948 209 K CB -0.325 32.169 32.500 -0.010 0.000 0.742 209 K HN 0.060 nan 8.250 nan 0.000 0.458 210 S N 0.521 116.151 115.700 -0.116 0.000 2.481 210 S HA -0.015 4.419 4.470 -0.059 0.000 0.231 210 S C 0.519 175.041 174.600 -0.130 0.000 0.996 210 S CA 0.364 58.498 58.200 -0.110 0.000 0.942 210 S CB 0.019 63.154 63.200 -0.109 0.000 0.768 210 S HN -0.038 nan 8.310 nan 0.000 0.520 211 K N 1.600 121.884 120.400 -0.192 0.000 2.110 211 K HA 0.409 4.694 4.320 -0.059 0.000 0.263 211 K C 0.540 177.024 176.600 -0.194 0.000 0.975 211 K CA -0.525 55.638 56.287 -0.207 0.000 0.895 211 K CB 1.096 33.418 32.500 -0.296 0.000 1.060 211 K HN 0.090 nan 8.250 nan 0.000 0.448 212 K N 0.941 121.255 120.400 -0.143 0.000 2.002 212 K HA -0.056 4.229 4.320 -0.059 0.000 0.209 212 K C 0.114 176.635 176.600 -0.131 0.000 1.048 212 K CA 1.232 57.452 56.287 -0.112 0.000 0.930 212 K CB 0.128 32.581 32.500 -0.079 0.000 0.714 212 K HN 0.415 nan 8.250 nan 0.000 0.438 213 N N 0.994 119.605 118.700 -0.149 0.000 2.716 213 N HA 0.212 4.916 4.740 -0.059 0.000 0.253 213 N C -2.839 172.536 175.510 -0.224 0.000 1.170 213 N CA -1.282 51.682 53.050 -0.143 0.000 0.807 213 N CB 1.527 39.971 38.487 -0.072 0.000 1.183 213 N HN 0.026 nan 8.380 nan 0.000 0.524 214 P HA 0.120 nan 4.420 nan 0.000 0.271 214 P C -0.186 176.760 177.300 -0.590 0.000 1.218 214 P CA -0.245 62.375 63.100 -0.799 0.000 0.780 214 P CB 1.223 31.816 31.700 -1.845 0.000 0.901 215 M N 1.738 121.072 119.600 -0.443 0.000 2.501 215 M HA 0.662 5.106 4.480 -0.059 0.000 0.293 215 M C -1.134 175.104 176.300 -0.105 0.000 1.192 215 M CA -0.356 54.768 55.300 -0.293 0.000 0.886 215 M CB 2.534 35.022 32.600 -0.187 0.000 1.710 215 M HN 0.577 nan 8.290 nan 0.000 0.457 216 G N 3.301 112.149 108.800 0.081 0.000 2.660 216 G HA2 0.826 4.750 3.960 -0.059 0.000 0.294 216 G HA3 0.826 4.750 3.960 -0.059 0.000 0.294 216 G C -1.993 173.000 174.900 0.156 0.000 1.369 216 G CA -0.606 44.579 45.100 0.141 0.000 0.912 216 G HN 0.813 nan 8.290 nan 0.000 0.479 217 F N -0.536 119.376 119.950 -0.064 0.000 2.668 217 F HA 0.823 5.316 4.527 -0.057 0.000 0.309 217 F C -0.249 175.535 175.800 -0.027 0.000 1.117 217 F CA -1.448 56.514 58.000 -0.063 0.000 0.951 217 F CB 1.345 40.290 39.000 -0.093 0.000 1.323 217 F HN 0.660 nan 8.300 nan 0.000 0.451 218 S N 0.781 116.542 115.700 0.101 0.000 2.593 218 S HA 0.682 5.117 4.470 -0.059 0.000 0.297 218 S C -1.635 173.151 174.600 0.311 0.000 1.112 218 S CA -0.624 57.617 58.200 0.069 0.000 1.043 218 S CB 1.838 65.066 63.200 0.046 0.000 1.054 218 S HN 0.906 nan 8.310 nan 0.000 0.516 219 Y N 1.105 121.510 120.300 0.176 0.000 2.331 219 Y HA 0.478 4.992 4.550 -0.060 0.000 0.334 219 Y C -1.205 174.820 175.900 0.208 0.000 0.960 219 Y CA -0.775 57.499 58.100 0.290 0.000 1.130 219 Y CB 1.577 40.315 38.460 0.464 0.000 1.164 219 Y HN 0.834 nan 8.280 nan 0.000 0.458 220 D N 4.587 124.791 120.400 -0.327 0.000 2.454 220 D HA 0.225 4.830 4.640 -0.059 0.000 0.225 220 D C -0.799 175.339 176.300 -0.271 0.000 1.081 220 D CA -0.111 53.784 54.000 -0.175 0.000 0.864 220 D CB 0.897 41.632 40.800 -0.109 0.000 1.040 220 D HN 0.499 nan 8.370 nan 0.000 0.517 221 T N 3.536 118.120 114.554 0.050 0.000 2.884 221 T HA 0.123 4.438 4.350 -0.059 0.000 0.298 221 T C 0.524 175.317 174.700 0.155 0.000 0.998 221 T CA -0.405 61.819 62.100 0.205 0.000 1.124 221 T CB 0.760 69.966 68.868 0.563 0.000 0.931 221 T HN 0.262 nan 8.240 nan 0.000 0.531 222 R N 2.079 122.630 120.500 0.085 0.000 2.316 222 R HA 0.149 4.454 4.340 -0.059 0.000 0.314 222 R C 0.173 176.569 176.300 0.160 0.000 1.069 222 R CA -0.226 55.915 56.100 0.068 0.000 0.959 222 R CB -0.427 29.855 30.300 -0.030 0.000 0.987 222 R HN 0.942 nan 8.270 nan 0.000 0.446 223 C N 6.382 125.809 119.300 0.212 0.000 3.514 223 C HA -0.185 4.239 4.460 -0.059 0.000 0.286 223 C C 1.314 176.515 174.990 0.352 0.000 1.302 223 C CA 0.165 59.362 59.018 0.298 0.000 2.239 223 C CB -2.397 25.573 27.740 0.383 0.000 1.429 223 C HN 1.059 nan 8.230 nan 0.000 0.565 224 F N 1.808 121.879 119.950 0.202 0.000 2.063 224 F HA -0.133 4.360 4.527 -0.057 0.000 0.298 224 F C 1.837 177.754 175.800 0.194 0.000 1.109 224 F CA 2.562 60.681 58.000 0.199 0.000 1.212 224 F CB -0.131 38.974 39.000 0.175 0.000 0.973 224 F HN 0.546 nan 8.300 nan 0.000 0.480 225 D N -0.390 120.269 120.400 0.431 0.000 2.133 225 D HA -0.176 4.429 4.640 -0.059 0.000 0.195 225 D C 2.424 178.812 176.300 0.147 0.000 0.997 225 D CA 1.745 55.923 54.000 0.296 0.000 0.840 225 D CB -0.526 40.441 40.800 0.277 0.000 0.947 225 D HN 0.259 nan 8.370 nan 0.000 0.452 226 S N -0.648 115.157 115.700 0.175 0.000 2.453 226 S HA -0.086 4.348 4.470 -0.059 0.000 0.231 226 S C 1.989 176.579 174.600 -0.017 0.000 1.005 226 S CA 1.252 59.470 58.200 0.031 0.000 0.949 226 S CB -0.150 63.081 63.200 0.051 0.000 0.774 226 S HN 0.520 nan 8.310 nan 0.000 0.510 227 T N -0.487 114.140 114.554 0.122 0.000 3.088 227 T HA 0.134 4.449 4.350 -0.059 0.000 0.259 227 T C 0.610 175.256 174.700 -0.091 0.000 1.122 227 T CA 0.031 62.180 62.100 0.082 0.000 1.095 227 T CB -0.380 68.484 68.868 -0.006 0.000 0.930 227 T HN 0.032 nan 8.240 nan 0.000 0.508 228 V N 3.903 123.733 119.914 -0.139 0.000 2.521 228 V HA 0.350 4.434 4.120 -0.059 0.000 0.286 228 V C 1.067 177.123 176.094 -0.064 0.000 1.034 228 V CA -0.298 61.937 62.300 -0.110 0.000 1.045 228 V CB 0.367 32.170 31.823 -0.035 0.000 0.974 228 V HN 0.717 nan 8.190 nan 0.000 0.480 229 T N 0.724 115.250 114.554 -0.046 0.000 2.912 229 T HA 0.328 4.642 4.350 -0.059 0.000 0.280 229 T C 1.030 175.723 174.700 -0.012 0.000 0.989 229 T CA -0.358 61.721 62.100 -0.035 0.000 0.995 229 T CB 1.597 70.441 68.868 -0.041 0.000 1.077 229 T HN 0.707 nan 8.240 nan 0.000 0.531 230 E N 0.764 120.963 120.200 -0.000 0.000 2.097 230 E HA -0.326 3.988 4.350 -0.059 0.000 0.196 230 E C 1.899 178.509 176.600 0.017 0.000 1.000 230 E CA 1.902 58.312 56.400 0.017 0.000 0.804 230 E CB -0.270 29.448 29.700 0.030 0.000 0.740 230 E HN 0.788 nan 8.360 nan 0.000 0.454 231 N N 0.683 119.385 118.700 0.004 0.000 2.060 231 N HA -0.220 4.484 4.740 -0.059 0.000 0.195 231 N C 1.479 177.001 175.510 0.020 0.000 1.028 231 N CA 2.288 55.339 53.050 0.002 0.000 0.861 231 N CB -0.174 38.295 38.487 -0.031 0.000 1.029 231 N HN 0.170 nan 8.380 nan 0.000 0.428 232 D N -0.163 120.249 120.400 0.019 0.000 2.117 232 D HA -0.106 4.498 4.640 -0.059 0.000 0.197 232 D C 1.977 178.294 176.300 0.028 0.000 0.987 232 D CA 0.980 55.005 54.000 0.041 0.000 0.829 232 D CB -0.246 40.574 40.800 0.034 0.000 0.961 232 D HN 0.465 nan 8.370 nan 0.000 0.460 233 I N 0.534 121.122 120.570 0.030 0.000 2.353 233 I HA -0.159 3.976 4.170 -0.059 0.000 0.248 233 I C 2.463 178.595 176.117 0.026 0.000 1.119 233 I CA 0.762 62.087 61.300 0.042 0.000 1.417 233 I CB -0.016 38.032 38.000 0.080 0.000 1.078 233 I HN -0.129 nan 8.210 nan 0.000 0.421 234 R N 0.027 120.541 120.500 0.023 0.000 2.092 234 R HA -0.083 4.221 4.340 -0.059 0.000 0.231 234 R C 2.333 178.616 176.300 -0.029 0.000 1.119 234 R CA 1.066 57.172 56.100 0.010 0.000 0.970 234 R CB -0.409 29.901 30.300 0.017 0.000 0.864 234 R HN 0.199 nan 8.270 nan 0.000 0.440 235 V N 1.530 121.429 119.914 -0.025 0.000 2.343 235 V HA -0.251 3.833 4.120 -0.059 0.000 0.247 235 V C 1.960 177.963 176.094 -0.152 0.000 1.051 235 V CA 1.859 64.129 62.300 -0.051 0.000 1.036 235 V CB -0.422 31.407 31.823 0.011 0.000 0.654 235 V HN 0.356 nan 8.190 nan 0.000 0.451 236 E N -0.229 119.853 120.200 -0.196 0.000 2.058 236 E HA -0.288 4.027 4.350 -0.059 0.000 0.194 236 E C 2.333 178.451 176.600 -0.804 0.000 0.997 236 E CA 1.546 57.671 56.400 -0.457 0.000 0.801 236 E CB -0.232 29.259 29.700 -0.349 0.000 0.746 236 E HN 0.625 nan 8.360 nan 0.000 0.450 237 E N 0.614 120.559 120.200 -0.425 0.000 2.085 237 E HA -0.218 4.096 4.350 -0.059 0.000 0.194 237 E C 2.171 178.684 176.600 -0.145 0.000 0.994 237 E CA 1.581 57.857 56.400 -0.206 0.000 0.801 237 E CB -0.001 29.729 29.700 0.049 0.000 0.743 237 E HN 0.244 nan 8.360 nan 0.000 0.453 238 S N 0.229 115.850 115.700 -0.132 0.000 2.399 238 S HA -0.139 4.295 4.470 -0.059 0.000 0.231 238 S C 2.068 176.613 174.600 -0.091 0.000 1.022 238 S CA 0.982 59.138 58.200 -0.074 0.000 0.983 238 S CB -0.515 62.653 63.200 -0.055 0.000 0.803 238 S HN 0.290 nan 8.310 nan 0.000 0.480 239 I N 0.273 120.733 120.570 -0.184 0.000 2.202 239 I HA -0.131 4.003 4.170 -0.059 0.000 0.242 239 I C 2.350 178.444 176.117 -0.038 0.000 1.091 239 I CA 1.298 62.511 61.300 -0.144 0.000 1.368 239 I CB -0.560 37.323 38.000 -0.195 0.000 1.058 239 I HN 0.212 nan 8.210 nan 0.000 0.410 240 Y N 1.076 121.372 120.300 -0.006 0.000 2.151 240 Y HA -0.252 4.262 4.550 -0.060 0.000 0.284 240 Y C 2.629 178.533 175.900 0.007 0.000 1.166 240 Y CA 0.760 58.861 58.100 0.001 0.000 1.163 240 Y CB -1.181 37.294 38.460 0.024 0.000 0.974 240 Y HN 0.254 nan 8.280 nan 0.000 0.511 241 Q N -1.183 118.705 119.800 0.147 0.000 2.436 241 Q HA -0.101 4.204 4.340 -0.059 0.000 0.209 241 Q C 2.306 178.338 176.000 0.052 0.000 0.965 241 Q CA 0.871 56.728 55.803 0.089 0.000 0.910 241 Q CB -0.772 28.003 28.738 0.062 0.000 0.980 241 Q HN 0.534 nan 8.270 nan 0.000 0.491 242 C N 0.249 119.573 119.300 0.039 0.000 2.432 242 C HA -0.048 4.376 4.460 -0.059 0.000 0.280 242 C C 1.614 176.620 174.990 0.027 0.000 1.353 242 C CA -0.637 58.394 59.018 0.021 0.000 1.766 242 C CB -0.698 27.044 27.740 0.003 0.000 1.924 242 C HN 0.417 nan 8.230 nan 0.000 0.509 243 C N 1.857 121.183 119.300 0.043 0.000 2.727 243 C HA 0.115 4.539 4.460 -0.059 0.000 0.401 243 C C 0.562 175.571 174.990 0.032 0.000 1.294 243 C CA -0.192 58.847 59.018 0.035 0.000 2.134 243 C CB -0.329 27.438 27.740 0.045 0.000 2.724 243 C HN 0.504 nan 8.230 nan 0.000 0.677 244 D N 1.775 122.189 120.400 0.024 0.000 2.344 244 D HA 0.432 5.036 4.640 -0.059 0.000 0.253 244 D C -0.584 175.734 176.300 0.030 0.000 1.255 244 D CA 0.400 54.414 54.000 0.023 0.000 0.894 244 D CB -0.108 40.702 40.800 0.017 0.000 1.067 244 D HN 0.374 nan 8.370 nan 0.000 0.492 245 L N 2.107 123.353 121.223 0.037 0.000 2.354 245 L HA 0.662 4.966 4.340 -0.059 0.000 0.264 245 L C 0.356 177.255 176.870 0.048 0.000 1.008 245 L CA -1.544 53.324 54.840 0.047 0.000 0.819 245 L CB 1.842 43.936 42.059 0.058 0.000 1.339 245 L HN 0.318 nan 8.230 nan 0.000 0.420 246 A N 2.084 124.939 122.820 0.058 0.000 2.498 246 A HA 0.285 4.569 4.320 -0.059 0.000 0.239 246 A C -1.768 175.855 177.584 0.065 0.000 1.068 246 A CA -0.762 51.312 52.037 0.062 0.000 0.766 246 A CB -0.180 18.866 19.000 0.078 0.000 1.003 246 A HN 0.629 nan 8.150 nan 0.000 0.497 247 P HA -0.206 nan 4.420 nan 0.000 0.216 247 P C 1.327 178.655 177.300 0.047 0.000 1.150 247 P CA 1.694 64.820 63.100 0.042 0.000 0.843 247 P CB 0.207 31.926 31.700 0.032 0.000 0.787 248 E N -0.659 119.588 120.200 0.079 0.000 2.077 248 E HA -0.206 4.108 4.350 -0.059 0.000 0.193 248 E C 1.959 178.630 176.600 0.117 0.000 0.989 248 E CA 1.224 57.690 56.400 0.110 0.000 0.800 248 E CB -0.441 29.391 29.700 0.220 0.000 0.746 248 E HN 0.087 nan 8.360 nan 0.000 0.452 249 A N 1.269 124.185 122.820 0.161 0.000 1.902 249 A HA -0.184 4.101 4.320 -0.059 0.000 0.217 249 A C 2.094 179.727 177.584 0.081 0.000 1.181 249 A CA 1.364 53.498 52.037 0.162 0.000 0.623 249 A CB -0.431 18.658 19.000 0.149 0.000 0.818 249 A HN 0.168 nan 8.150 nan 0.000 0.443 250 R N -1.018 119.518 120.500 0.059 0.000 2.091 250 R HA -0.206 4.099 4.340 -0.059 0.000 0.238 250 R C 2.478 178.783 176.300 0.008 0.000 1.136 250 R CA 1.744 57.870 56.100 0.043 0.000 0.959 250 R CB -0.334 29.988 30.300 0.036 0.000 0.856 250 R HN 0.652 nan 8.270 nan 0.000 0.437 251 Q N 0.782 120.566 119.800 -0.027 0.000 2.050 251 Q HA -0.088 4.217 4.340 -0.059 0.000 0.202 251 Q C 2.001 177.916 176.000 -0.141 0.000 0.980 251 Q CA 1.984 57.739 55.803 -0.080 0.000 0.840 251 Q CB -0.242 28.433 28.738 -0.105 0.000 0.898 251 Q HN 0.343 nan 8.270 nan 0.000 0.424 252 A N 0.093 122.789 122.820 -0.207 0.000 1.933 252 A HA -0.143 4.141 4.320 -0.059 0.000 0.218 252 A C 2.114 179.625 177.584 -0.122 0.000 1.175 252 A CA 1.527 53.380 52.037 -0.305 0.000 0.628 252 A CB -0.720 18.000 19.000 -0.466 0.000 0.814 252 A HN 0.491 nan 8.150 nan 0.000 0.444 253 I N -0.714 119.847 120.570 -0.014 0.000 2.252 253 I HA -0.229 3.905 4.170 -0.059 0.000 0.245 253 I C 2.532 178.689 176.117 0.067 0.000 1.102 253 I CA 1.647 62.992 61.300 0.074 0.000 1.385 253 I CB -0.239 37.839 38.000 0.130 0.000 1.064 253 I HN 0.358 nan 8.210 nan 0.000 0.414 254 K N 0.586 121.003 120.400 0.027 0.000 2.032 254 K HA -0.234 4.051 4.320 -0.059 0.000 0.209 254 K C 2.376 178.957 176.600 -0.032 0.000 1.048 254 K CA 1.979 58.274 56.287 0.012 0.000 0.927 254 K CB -0.143 32.354 32.500 -0.005 0.000 0.712 254 K HN 0.128 nan 8.250 nan 0.000 0.441 255 S N 0.771 116.422 115.700 -0.082 0.000 2.353 255 S HA -0.110 4.325 4.470 -0.059 0.000 0.222 255 S C 2.005 176.513 174.600 -0.153 0.000 1.035 255 S CA 1.270 59.399 58.200 -0.118 0.000 1.025 255 S CB -0.275 62.826 63.200 -0.166 0.000 0.902 255 S HN 0.341 nan 8.310 nan 0.000 0.440 256 L N 0.676 121.779 121.223 -0.200 0.000 2.079 256 L HA -0.120 4.184 4.340 -0.059 0.000 0.210 256 L C 2.747 179.313 176.870 -0.506 0.000 1.081 256 L CA 1.580 56.178 54.840 -0.403 0.000 0.752 256 L CB -1.027 40.764 42.059 -0.446 0.000 0.896 256 L HN 0.349 nan 8.230 nan 0.000 0.433 257 T N -0.990 113.465 114.554 -0.166 0.000 2.708 257 T HA -0.151 4.163 4.350 -0.059 0.000 0.266 257 T C 1.783 176.482 174.700 -0.001 0.000 1.037 257 T CA 1.195 63.324 62.100 0.049 0.000 1.146 257 T CB -0.095 68.877 68.868 0.175 0.000 0.865 257 T HN 0.315 nan 8.240 nan 0.000 0.435 258 E N 0.952 121.134 120.200 -0.030 0.000 2.152 258 E HA -0.007 4.308 4.350 -0.059 0.000 0.192 258 E C 2.333 178.913 176.600 -0.034 0.000 0.983 258 E CA 0.843 57.232 56.400 -0.019 0.000 0.818 258 E CB -0.059 29.628 29.700 -0.022 0.000 0.758 258 E HN 0.458 nan 8.360 nan 0.000 0.467 259 R N -0.608 119.843 120.500 -0.082 0.000 2.206 259 R HA 0.128 4.432 4.340 -0.059 0.000 0.198 259 R C 1.828 178.068 176.300 -0.099 0.000 0.986 259 R CA 0.223 56.276 56.100 -0.078 0.000 1.029 259 R CB 0.322 30.566 30.300 -0.092 0.000 0.966 259 R HN 0.031 nan 8.270 nan 0.000 0.487 260 L N -2.043 119.079 121.223 -0.169 0.000 2.691 260 L HA 0.195 4.499 4.340 -0.059 0.000 0.185 260 L C 1.249 178.099 176.870 -0.033 0.000 1.081 260 L CA 0.777 55.520 54.840 -0.162 0.000 0.865 260 L CB -0.189 41.699 42.059 -0.284 0.000 1.370 260 L HN -0.124 nan 8.230 nan 0.000 0.488 261 Y N 0.331 120.649 120.300 0.031 0.000 2.242 261 Y HA 0.000 4.515 4.550 -0.059 0.000 0.291 261 Y C 2.500 178.411 175.900 0.018 0.000 1.137 261 Y CA 1.259 59.385 58.100 0.044 0.000 1.181 261 Y CB -0.849 37.662 38.460 0.086 0.000 0.989 261 Y HN 0.128 nan 8.280 nan 0.000 0.527 262 I N -0.965 119.689 120.570 0.141 0.000 2.394 262 I HA -0.028 4.107 4.170 -0.059 0.000 0.251 262 I C 1.259 177.384 176.117 0.014 0.000 1.136 262 I CA 1.280 62.623 61.300 0.072 0.000 1.425 262 I CB -0.344 37.690 38.000 0.057 0.000 1.079 262 I HN 0.296 nan 8.210 nan 0.000 0.425 263 G N -0.981 107.804 108.800 -0.025 0.000 2.327 263 G HA2 0.477 4.402 3.960 -0.059 0.000 0.291 263 G HA3 0.477 4.402 3.960 -0.059 0.000 0.291 263 G C -0.959 173.772 174.900 -0.281 0.000 1.290 263 G CA -0.186 44.824 45.100 -0.149 0.000 0.857 263 G HN 0.431 nan 8.290 nan 0.000 0.520 264 G N -1.043 107.297 108.800 -0.767 0.000 2.336 264 G HA2 0.669 4.593 3.960 -0.059 0.000 0.300 264 G HA3 0.669 4.593 3.960 -0.059 0.000 0.300 264 G C -3.485 170.734 174.900 -1.134 0.000 1.375 264 G CA 0.165 44.743 45.100 -0.869 0.000 0.885 264 G HN 0.820 nan 8.290 nan 0.000 0.599 265 P HA 0.500 nan 4.420 nan 0.000 0.274 265 P C -0.559 176.650 177.300 -0.152 0.000 1.231 265 P CA -0.212 62.765 63.100 -0.205 0.000 0.790 265 P CB 1.205 32.934 31.700 0.049 0.000 0.951 266 L N 1.941 123.126 121.223 -0.063 0.000 2.313 266 L HA 0.474 4.778 4.340 -0.059 0.000 0.283 266 L C 0.382 177.261 176.870 0.015 0.000 1.013 266 L CA -0.255 54.574 54.840 -0.019 0.000 0.816 266 L CB 1.766 43.857 42.059 0.053 0.000 1.236 266 L HN 0.268 nan 8.230 nan 0.000 0.419 267 T N 1.301 115.841 114.554 -0.024 0.000 2.824 267 T HA 0.335 4.649 4.350 -0.059 0.000 0.282 267 T C -0.204 174.477 174.700 -0.030 0.000 0.993 267 T CA -0.854 61.234 62.100 -0.021 0.000 0.967 267 T CB 1.463 70.302 68.868 -0.048 0.000 0.960 267 T HN 0.642 nan 8.240 nan 0.000 0.441 268 N N 0.797 119.495 118.700 -0.003 0.000 2.347 268 N HA 0.096 4.800 4.740 -0.059 0.000 0.253 268 N C 1.451 176.948 175.510 -0.021 0.000 1.274 268 N CA -0.278 52.769 53.050 -0.005 0.000 0.941 268 N CB 0.132 38.626 38.487 0.012 0.000 1.200 268 N HN 0.474 nan 8.380 nan 0.000 0.514 269 S N -1.111 114.585 115.700 -0.007 0.000 2.465 269 S HA -0.133 4.302 4.470 -0.059 0.000 0.241 269 S C 0.961 175.555 174.600 -0.010 0.000 1.000 269 S CA 0.747 58.945 58.200 -0.003 0.000 0.964 269 S CB -0.454 62.758 63.200 0.020 0.000 0.763 269 S HN 0.636 nan 8.310 nan 0.000 0.512 270 K N 0.407 120.801 120.400 -0.009 0.000 2.393 270 K HA 0.280 4.564 4.320 -0.059 0.000 0.193 270 K C 1.307 177.897 176.600 -0.017 0.000 1.026 270 K CA 0.395 56.676 56.287 -0.010 0.000 1.064 270 K CB -0.006 32.493 32.500 -0.002 0.000 0.833 270 K HN 0.534 nan 8.250 nan 0.000 0.521 271 G N 1.810 110.597 108.800 -0.023 0.000 2.157 271 G HA2 -0.281 3.643 3.960 -0.059 0.000 0.239 271 G HA3 -0.281 3.643 3.960 -0.059 0.000 0.239 271 G C -0.221 174.673 174.900 -0.010 0.000 0.982 271 G CA -0.174 44.910 45.100 -0.027 0.000 0.650 271 G HN 0.328 nan 8.290 nan 0.000 0.527 272 Q N 0.296 120.097 119.800 0.001 0.000 2.293 272 Q HA 0.282 4.586 4.340 -0.059 0.000 0.251 272 Q C 0.550 176.566 176.000 0.028 0.000 0.930 272 Q CA -0.395 55.417 55.803 0.016 0.000 0.893 272 Q CB 0.745 29.496 28.738 0.021 0.000 1.215 272 Q HN 0.418 nan 8.270 nan 0.000 0.425 273 N N 1.700 120.423 118.700 0.039 0.000 2.438 273 N HA -0.028 4.677 4.740 -0.059 0.000 0.267 273 N C -0.221 175.343 175.510 0.090 0.000 1.222 273 N CA -0.350 52.735 53.050 0.059 0.000 0.930 273 N CB 0.522 39.045 38.487 0.060 0.000 1.083 273 N HN 0.609 nan 8.380 nan 0.000 0.476 274 C N 2.884 122.257 119.300 0.122 0.000 2.674 274 C HA 0.396 4.820 4.460 -0.059 0.000 0.276 274 C C 1.207 176.383 174.990 0.310 0.000 1.300 274 C CA 0.555 59.700 59.018 0.211 0.000 1.732 274 C CB -0.890 26.994 27.740 0.241 0.000 2.076 274 C HN 0.955 nan 8.230 nan 0.000 0.548 275 G N -1.602 107.308 108.800 0.183 0.000 2.368 275 G HA2 0.327 4.252 3.960 -0.059 0.000 0.269 275 G HA3 0.327 4.252 3.960 -0.059 0.000 0.269 275 G C -2.195 172.739 174.900 0.057 0.000 1.291 275 G CA -0.363 44.788 45.100 0.085 0.000 0.903 275 G HN 0.032 nan 8.290 nan 0.000 0.483 276 Y N 0.515 120.682 120.300 -0.222 0.000 2.479 276 Y HA 0.727 5.242 4.550 -0.059 0.000 0.338 276 Y C -0.086 175.671 175.900 -0.239 0.000 1.055 276 Y CA -0.827 57.169 58.100 -0.173 0.000 1.023 276 Y CB 1.945 40.316 38.460 -0.148 0.000 1.287 276 Y HN 0.724 nan 8.280 nan 0.000 0.447 277 R N 4.757 124.985 120.500 -0.453 0.000 2.407 277 R HA 0.567 4.871 4.340 -0.059 0.000 0.303 277 R C -0.690 175.393 176.300 -0.363 0.000 0.981 277 R CA -0.554 55.271 56.100 -0.458 0.000 0.905 277 R CB 0.934 31.045 30.300 -0.315 0.000 1.099 277 R HN 0.923 nan 8.270 nan 0.000 0.459 278 R N 3.112 123.385 120.500 -0.378 0.000 2.659 278 R HA 0.210 4.514 4.340 -0.059 0.000 0.418 278 R C -0.567 175.598 176.300 -0.224 0.000 1.076 278 R CA -0.315 55.669 56.100 -0.193 0.000 1.093 278 R CB 0.453 30.691 30.300 -0.104 0.000 1.400 278 R HN 0.794 nan 8.270 nan 0.000 0.583 279 C N -1.849 117.272 119.300 -0.299 0.000 3.321 279 C HA 0.621 5.046 4.460 -0.059 0.000 0.363 279 C C -0.265 174.668 174.990 -0.096 0.000 1.705 279 C CA -1.522 57.372 59.018 -0.206 0.000 1.298 279 C CB 1.172 28.732 27.740 -0.300 0.000 2.086 279 C HN 0.353 nan 8.230 nan 0.000 0.438 280 R N 1.268 121.763 120.500 -0.009 0.000 2.522 280 R HA 0.480 4.785 4.340 -0.059 0.000 0.284 280 R C 0.111 176.470 176.300 0.098 0.000 1.032 280 R CA 0.931 57.075 56.100 0.073 0.000 1.049 280 R CB -0.088 30.294 30.300 0.137 0.000 0.956 280 R HN 1.202 nan 8.270 nan 0.000 0.422 281 A N 3.666 126.556 122.820 0.117 0.000 2.409 281 A HA 0.199 4.483 4.320 -0.059 0.000 0.262 281 A C 0.982 178.666 177.584 0.166 0.000 1.113 281 A CA 0.134 52.261 52.037 0.150 0.000 0.790 281 A CB 0.325 19.424 19.000 0.166 0.000 1.046 281 A HN 1.020 nan 8.150 nan 0.000 0.496 282 S N 1.992 117.805 115.700 0.187 0.000 2.489 282 S HA 0.105 4.540 4.470 -0.059 0.000 0.228 282 S C 1.029 175.728 174.600 0.166 0.000 0.995 282 S CA 0.688 58.995 58.200 0.178 0.000 0.934 282 S CB 0.105 63.418 63.200 0.188 0.000 0.771 282 S HN 1.308 nan 8.310 nan 0.000 0.522 283 G N 1.754 110.673 108.800 0.198 0.000 4.757 283 G HA2 0.525 4.449 3.960 -0.059 0.000 0.303 283 G HA3 0.525 4.449 3.960 -0.059 0.000 0.303 283 G C -0.216 174.813 174.900 0.215 0.000 1.318 283 G CA -0.093 45.130 45.100 0.206 0.000 1.020 283 G HN 0.569 nan 8.290 nan 0.000 0.589 284 V N -2.409 117.613 119.914 0.180 0.000 3.113 284 V HA 0.610 4.694 4.120 -0.059 0.000 0.316 284 V C 1.361 177.530 176.094 0.125 0.000 1.125 284 V CA -0.936 61.483 62.300 0.198 0.000 1.026 284 V CB 1.709 33.712 31.823 0.300 0.000 1.080 284 V HN 0.068 nan 8.190 nan 0.000 0.444 285 L N 2.200 123.510 121.223 0.144 0.000 2.083 285 L HA -0.035 4.269 4.340 -0.059 0.000 0.209 285 L C 2.294 179.174 176.870 0.017 0.000 1.083 285 L CA 3.074 57.981 54.840 0.112 0.000 0.752 285 L CB -0.736 41.416 42.059 0.155 0.000 0.899 285 L HN 1.101 nan 8.230 nan 0.000 0.433 286 T N -5.988 108.490 114.554 -0.126 0.000 3.129 286 T HA 0.008 4.323 4.350 -0.059 0.000 0.251 286 T C 1.551 176.185 174.700 -0.110 0.000 1.117 286 T CA 0.681 62.658 62.100 -0.206 0.000 1.034 286 T CB -0.690 67.878 68.868 -0.501 0.000 0.968 286 T HN 0.265 nan 8.240 nan 0.000 0.526 287 T N 1.928 116.454 114.554 -0.047 0.000 2.652 287 T HA -0.162 4.153 4.350 -0.059 0.000 0.267 287 T C 2.189 176.909 174.700 0.033 0.000 1.039 287 T CA 1.792 63.904 62.100 0.021 0.000 1.153 287 T CB -0.636 68.271 68.868 0.064 0.000 0.863 287 T HN 0.539 nan 8.240 nan 0.000 0.428 288 S N -0.268 115.428 115.700 -0.006 0.000 2.345 288 S HA -0.146 4.288 4.470 -0.059 0.000 0.220 288 S C 2.455 177.077 174.600 0.036 0.000 1.031 288 S CA 1.368 59.555 58.200 -0.022 0.000 0.996 288 S CB -0.967 62.116 63.200 -0.195 0.000 0.882 288 S HN 0.668 nan 8.310 nan 0.000 0.445 289 C N 1.387 120.682 119.300 -0.008 0.000 2.413 289 C HA 0.054 4.478 4.460 -0.059 0.000 0.276 289 C C 2.831 177.873 174.990 0.087 0.000 1.236 289 C CA 1.198 60.231 59.018 0.025 0.000 1.735 289 C CB -1.840 25.879 27.740 -0.036 0.000 2.031 289 C HN 0.722 nan 8.230 nan 0.000 0.474 290 G N 0.567 109.425 108.800 0.097 0.000 2.459 290 G HA2 -0.258 3.667 3.960 -0.059 0.000 0.217 290 G HA3 -0.258 3.667 3.960 -0.059 0.000 0.217 290 G C 1.502 176.493 174.900 0.151 0.000 1.183 290 G CA 1.242 46.413 45.100 0.118 0.000 0.776 290 G HN 0.603 nan 8.290 nan 0.000 0.552 291 N N 0.298 119.091 118.700 0.155 0.000 2.120 291 N HA -0.073 4.632 4.740 -0.059 0.000 0.188 291 N C 2.407 177.966 175.510 0.081 0.000 1.024 291 N CA 1.611 54.760 53.050 0.164 0.000 0.852 291 N CB -0.746 37.739 38.487 -0.004 0.000 1.003 291 N HN 0.267 nan 8.380 nan 0.000 0.424 292 T N 1.656 116.270 114.554 0.099 0.000 2.737 292 T HA 0.009 4.323 4.350 -0.059 0.000 0.265 292 T C 2.135 176.920 174.700 0.141 0.000 1.038 292 T CA 0.646 62.821 62.100 0.124 0.000 1.144 292 T CB -0.288 68.721 68.868 0.236 0.000 0.866 292 T HN 0.119 nan 8.240 nan 0.000 0.434 293 L N 0.672 121.960 121.223 0.107 0.000 2.017 293 L HA -0.134 4.170 4.340 -0.059 0.000 0.208 293 L C 2.955 179.922 176.870 0.162 0.000 1.073 293 L CA 1.307 56.200 54.840 0.089 0.000 0.745 293 L CB -1.049 41.022 42.059 0.021 0.000 0.894 293 L HN 0.290 nan 8.230 nan 0.000 0.432 294 T N -1.343 113.324 114.554 0.187 0.000 2.746 294 T HA -0.241 4.073 4.350 -0.059 0.000 0.267 294 T C 2.011 176.902 174.700 0.319 0.000 1.039 294 T CA 1.496 63.739 62.100 0.239 0.000 1.142 294 T CB -0.484 68.563 68.868 0.299 0.000 0.866 294 T HN 0.472 nan 8.240 nan 0.000 0.444 295 C N 0.606 120.142 119.300 0.393 0.000 2.429 295 C HA -0.082 4.343 4.460 -0.059 0.000 0.277 295 C C 2.388 177.528 174.990 0.250 0.000 1.262 295 C CA 0.490 59.727 59.018 0.365 0.000 1.733 295 C CB -1.423 26.420 27.740 0.171 0.000 2.010 295 C HN 0.651 nan 8.230 nan 0.000 0.483 296 Y N 1.015 121.376 120.300 0.101 0.000 2.181 296 Y HA -0.127 4.388 4.550 -0.059 0.000 0.288 296 Y C 2.186 178.106 175.900 0.033 0.000 1.146 296 Y CA 2.118 60.256 58.100 0.063 0.000 1.164 296 Y CB -0.518 37.964 38.460 0.036 0.000 0.982 296 Y HN 0.352 nan 8.280 nan 0.000 0.515 297 L N 1.072 122.363 121.223 0.112 0.000 1.994 297 L HA -0.190 4.115 4.340 -0.059 0.000 0.208 297 L C 2.138 178.924 176.870 -0.139 0.000 1.071 297 L CA 2.026 56.818 54.840 -0.081 0.000 0.745 297 L CB -0.972 41.020 42.059 -0.111 0.000 0.892 297 L HN 0.134 nan 8.230 nan 0.000 0.431 298 K N -0.341 120.052 120.400 -0.013 0.000 2.032 298 K HA -0.139 4.145 4.320 -0.059 0.000 0.209 298 K C 2.081 178.701 176.600 0.033 0.000 1.048 298 K CA 1.573 57.880 56.287 0.034 0.000 0.927 298 K CB -0.500 32.097 32.500 0.162 0.000 0.712 298 K HN 0.523 nan 8.250 nan 0.000 0.441 299 A N 0.985 123.809 122.820 0.006 0.000 1.898 299 A HA -0.127 4.158 4.320 -0.059 0.000 0.216 299 A C 2.228 179.823 177.584 0.019 0.000 1.181 299 A CA 1.719 53.770 52.037 0.023 0.000 0.620 299 A CB -0.474 18.628 19.000 0.171 0.000 0.819 299 A HN 0.173 nan 8.150 nan 0.000 0.442 300 S N 0.016 115.618 115.700 -0.163 0.000 2.368 300 S HA -0.061 4.373 4.470 -0.059 0.000 0.225 300 S C 2.323 176.872 174.600 -0.086 0.000 1.030 300 S CA 1.217 59.291 58.200 -0.210 0.000 0.999 300 S CB -0.485 62.433 63.200 -0.470 0.000 0.844 300 S HN 0.794 nan 8.310 nan 0.000 0.459 301 A N 1.582 124.366 122.820 -0.060 0.000 1.902 301 A HA 0.075 4.359 4.320 -0.059 0.000 0.217 301 A C 2.352 179.988 177.584 0.086 0.000 1.181 301 A CA 1.763 53.832 52.037 0.053 0.000 0.623 301 A CB -1.079 17.962 19.000 0.069 0.000 0.818 301 A HN 0.524 nan 8.150 nan 0.000 0.443 302 A N -1.166 121.695 122.820 0.069 0.000 1.969 302 A HA -0.136 4.149 4.320 -0.059 0.000 0.218 302 A C 2.260 179.849 177.584 0.009 0.000 1.169 302 A CA 1.550 53.487 52.037 -0.166 0.000 0.635 302 A CB -1.241 17.293 19.000 -0.778 0.000 0.810 302 A HN 0.595 nan 8.150 nan 0.000 0.445 303 C N -0.804 118.613 119.300 0.195 0.000 2.413 303 C HA -0.109 4.316 4.460 -0.059 0.000 0.277 303 C C 2.896 177.904 174.990 0.029 0.000 1.265 303 C CA 1.214 60.377 59.018 0.242 0.000 1.752 303 C CB -1.298 26.545 27.740 0.172 0.000 1.998 303 C HN 0.606 nan 8.230 nan 0.000 0.489 304 R N 0.867 121.296 120.500 -0.117 0.000 2.073 304 R HA -0.033 4.272 4.340 -0.059 0.000 0.229 304 R C 2.430 178.449 176.300 -0.468 0.000 1.120 304 R CA 1.429 57.343 56.100 -0.310 0.000 0.967 304 R CB -0.510 29.526 30.300 -0.441 0.000 0.862 304 R HN 0.516 nan 8.270 nan 0.000 0.436 305 A N 1.343 123.879 122.820 -0.474 0.000 1.933 305 A HA -0.093 4.192 4.320 -0.059 0.000 0.218 305 A C 2.230 179.770 177.584 -0.074 0.000 1.175 305 A CA 1.742 53.641 52.037 -0.230 0.000 0.628 305 A CB -0.440 18.507 19.000 -0.088 0.000 0.814 305 A HN 0.388 nan 8.150 nan 0.000 0.444 306 A N -1.360 121.444 122.820 -0.027 0.000 2.208 306 A HA 0.225 4.509 4.320 -0.059 0.000 0.209 306 A C 0.973 178.567 177.584 0.016 0.000 1.161 306 A CA 0.770 52.825 52.037 0.030 0.000 0.782 306 A CB -0.296 18.778 19.000 0.122 0.000 0.816 306 A HN 0.458 nan 8.150 nan 0.000 0.477 307 K N -1.161 119.234 120.400 -0.008 0.000 3.071 307 K HA -0.164 4.120 4.320 -0.059 0.000 0.265 307 K C -0.955 175.650 176.600 0.009 0.000 1.060 307 K CA 0.323 56.608 56.287 -0.003 0.000 0.767 307 K CB -2.131 30.372 32.500 0.005 0.000 1.241 307 K HN 0.326 nan 8.250 nan 0.000 0.486 308 L N 1.746 122.982 121.223 0.023 0.000 2.453 308 L HA 0.025 4.329 4.340 -0.059 0.000 0.272 308 L C 1.093 177.969 176.870 0.010 0.000 1.182 308 L CA 0.923 55.777 54.840 0.024 0.000 0.858 308 L CB 0.487 42.576 42.059 0.051 0.000 1.120 308 L HN 0.072 nan 8.230 nan 0.000 0.474 309 Q N 2.752 122.552 119.800 0.000 0.000 2.274 309 Q HA 0.125 4.429 4.340 -0.059 0.000 0.256 309 Q C -0.092 175.896 176.000 -0.020 0.000 0.927 309 Q CA -0.341 55.456 55.803 -0.009 0.000 0.939 309 Q CB 1.039 29.768 28.738 -0.015 0.000 1.201 309 Q HN 0.537 nan 8.270 nan 0.000 0.426 310 D N 1.116 121.506 120.400 -0.017 0.000 2.699 310 D HA -0.169 4.436 4.640 -0.059 0.000 0.239 310 D C -1.013 175.269 176.300 -0.030 0.000 1.136 310 D CA 0.219 54.204 54.000 -0.025 0.000 0.668 310 D CB -0.934 39.841 40.800 -0.042 0.000 1.060 310 D HN 0.553 nan 8.370 nan 0.000 0.429 311 C N 0.764 120.056 119.300 -0.014 0.000 2.648 311 C HA 0.366 4.791 4.460 -0.059 0.000 0.415 311 C C 0.973 175.961 174.990 -0.003 0.000 1.366 311 C CA 0.058 59.067 59.018 -0.014 0.000 1.756 311 C CB 0.138 27.880 27.740 0.003 0.000 2.549 311 C HN 0.346 nan 8.230 nan 0.000 0.597 312 T N 6.487 121.032 114.554 -0.016 0.000 2.792 312 T HA 0.500 4.815 4.350 -0.059 0.000 0.280 312 T C -0.231 174.491 174.700 0.037 0.000 0.990 312 T CA -0.284 61.835 62.100 0.032 0.000 0.960 312 T CB 0.926 69.787 68.868 -0.011 0.000 0.939 312 T HN 0.532 nan 8.240 nan 0.000 0.439 313 M N 3.097 122.764 119.600 0.111 0.000 2.537 313 M HA 0.626 5.071 4.480 -0.059 0.000 0.324 313 M C -1.202 175.214 176.300 0.193 0.000 1.187 313 M CA -1.132 54.227 55.300 0.098 0.000 0.993 313 M CB 1.954 34.611 32.600 0.094 0.000 1.666 313 M HN 0.334 nan 8.290 nan 0.000 0.461 314 L N 2.707 124.004 121.223 0.123 0.000 2.404 314 L HA 0.650 4.955 4.340 -0.059 0.000 0.272 314 L C -1.545 175.329 176.870 0.007 0.000 0.980 314 L CA -0.455 54.449 54.840 0.106 0.000 0.836 314 L CB 1.794 43.946 42.059 0.155 0.000 1.238 314 L HN 0.483 nan 8.230 nan 0.000 0.408 315 V N 4.408 124.303 119.914 -0.032 0.000 2.531 315 V HA 0.578 4.663 4.120 -0.059 0.000 0.301 315 V C -0.773 175.144 176.094 -0.294 0.000 1.034 315 V CA -0.611 61.651 62.300 -0.064 0.000 0.865 315 V CB 1.917 33.803 31.823 0.104 0.000 0.995 315 V HN 0.795 nan 8.190 nan 0.000 0.424 316 N N 3.646 122.114 118.700 -0.387 0.000 2.576 316 N HA 0.619 5.323 4.740 -0.059 0.000 0.269 316 N C 0.613 175.983 175.510 -0.234 0.000 1.058 316 N CA 0.521 53.108 53.050 -0.773 0.000 0.860 316 N CB 1.789 39.675 38.487 -1.001 0.000 1.249 316 N HN 1.019 nan 8.380 nan 0.000 0.525 317 G N 2.527 111.359 108.800 0.053 0.000 2.660 317 G HA2 -0.418 3.506 3.960 -0.059 0.000 0.321 317 G HA3 -0.418 3.506 3.960 -0.059 0.000 0.321 317 G C 0.587 175.345 174.900 -0.237 0.000 1.246 317 G CA 0.929 46.042 45.100 0.021 0.000 1.000 317 G HN 0.649 nan 8.290 nan 0.000 0.550 318 D N 1.186 121.367 120.400 -0.365 0.000 2.349 318 D HA 0.102 4.706 4.640 -0.059 0.000 0.224 318 D C 0.425 176.598 176.300 -0.212 0.000 1.029 318 D CA 0.818 54.426 54.000 -0.652 0.000 0.879 318 D CB -0.112 40.268 40.800 -0.701 0.000 0.906 318 D HN 0.423 nan 8.370 nan 0.000 0.528 319 D N 0.577 120.908 120.400 -0.115 0.000 2.249 319 D HA 0.293 4.897 4.640 -0.059 0.000 0.246 319 D C -1.034 175.251 176.300 -0.025 0.000 1.114 319 D CA -0.584 53.392 54.000 -0.038 0.000 0.854 319 D CB 1.295 42.063 40.800 -0.052 0.000 1.132 319 D HN 0.026 nan 8.370 nan 0.000 0.461 320 L N 4.797 126.049 121.223 0.048 0.000 2.381 320 L HA 0.426 4.731 4.340 -0.059 0.000 0.274 320 L C -1.542 175.320 176.870 -0.013 0.000 0.988 320 L CA -0.617 54.256 54.840 0.055 0.000 0.824 320 L CB 1.898 44.066 42.059 0.182 0.000 1.263 320 L HN 0.095 nan 8.230 nan 0.000 0.410 321 V N 5.482 125.348 119.914 -0.080 0.000 2.495 321 V HA 0.673 4.757 4.120 -0.059 0.000 0.298 321 V C -0.603 175.326 176.094 -0.274 0.000 1.031 321 V CA -0.661 61.530 62.300 -0.180 0.000 0.871 321 V CB 1.976 33.737 31.823 -0.104 0.000 0.988 321 V HN 0.540 nan 8.190 nan 0.000 0.432 322 V N 6.013 125.577 119.914 -0.583 0.000 2.540 322 V HA 0.577 4.662 4.120 -0.059 0.000 0.302 322 V C -0.469 175.377 176.094 -0.413 0.000 1.035 322 V CA -0.449 61.508 62.300 -0.572 0.000 0.873 322 V CB 1.976 33.231 31.823 -0.946 0.000 0.992 322 V HN 0.700 nan 8.190 nan 0.000 0.428 323 I N 4.894 125.351 120.570 -0.188 0.000 2.436 323 I HA 0.698 4.832 4.170 -0.059 0.000 0.289 323 I C -0.089 175.964 176.117 -0.106 0.000 1.010 323 I CA -0.309 60.936 61.300 -0.092 0.000 1.098 323 I CB 1.719 39.710 38.000 -0.015 0.000 1.266 323 I HN 0.896 nan 8.210 nan 0.000 0.434 324 C N 2.402 121.637 119.300 -0.108 0.000 3.336 324 C HA 0.577 5.001 4.460 -0.059 0.000 0.352 324 C C -0.565 174.347 174.990 -0.129 0.000 1.567 324 C CA -0.912 58.052 59.018 -0.091 0.000 1.328 324 C CB 1.841 29.564 27.740 -0.028 0.000 1.922 324 C HN 0.621 nan 8.230 nan 0.000 0.439 325 E N 1.778 121.922 120.200 -0.093 0.000 2.259 325 E HA 0.259 4.573 4.350 -0.059 0.000 0.281 325 E C 0.012 176.583 176.600 -0.048 0.000 1.037 325 E CA 0.482 56.827 56.400 -0.092 0.000 0.854 325 E CB 1.631 31.289 29.700 -0.068 0.000 1.051 325 E HN 0.696 nan 8.360 nan 0.000 0.409 326 S N 1.878 117.559 115.700 -0.033 0.000 2.533 326 S HA 0.219 4.653 4.470 -0.059 0.000 0.282 326 S C 0.486 175.098 174.600 0.020 0.000 1.304 326 S CA -0.085 58.143 58.200 0.047 0.000 1.063 326 S CB 0.442 63.730 63.200 0.145 0.000 0.881 326 S HN 0.520 nan 8.310 nan 0.000 0.493 327 A N 4.000 126.837 122.820 0.029 0.000 2.577 327 A HA 0.629 4.913 4.320 -0.059 0.000 0.280 327 A C 0.948 178.537 177.584 0.008 0.000 1.331 327 A CA 0.178 52.220 52.037 0.009 0.000 0.935 327 A CB -1.118 17.886 19.000 0.007 0.000 1.082 327 A HN 1.812 nan 8.150 nan 0.000 0.525 328 G N -1.194 107.612 108.800 0.009 0.000 2.690 328 G HA2 -0.024 3.900 3.960 -0.059 0.000 0.686 328 G HA3 -0.024 3.900 3.960 -0.059 0.000 0.686 328 G C 0.623 175.531 174.900 0.014 0.000 1.277 328 G CA 0.233 45.324 45.100 -0.015 0.000 0.799 328 G HN 1.200 nan 8.290 nan 0.000 0.613 329 T N -2.243 112.291 114.554 -0.033 0.000 2.857 329 T HA -0.067 4.248 4.350 -0.059 0.000 0.266 329 T C 2.090 176.819 174.700 0.047 0.000 1.048 329 T CA 2.219 64.329 62.100 0.017 0.000 1.139 329 T CB -0.118 68.695 68.868 -0.090 0.000 0.874 329 T HN 0.591 nan 8.240 nan 0.000 0.455 330 Q N 0.840 120.648 119.800 0.013 0.000 2.123 330 Q HA 0.022 4.327 4.340 -0.059 0.000 0.199 330 Q C 2.290 178.297 176.000 0.013 0.000 0.966 330 Q CA 1.512 57.322 55.803 0.012 0.000 0.845 330 Q CB -0.266 28.472 28.738 0.000 0.000 0.907 330 Q HN 0.606 nan 8.270 nan 0.000 0.439 331 E N 0.212 120.420 120.200 0.013 0.000 2.107 331 E HA -0.143 4.171 4.350 -0.059 0.000 0.191 331 E C 1.043 177.650 176.600 0.012 0.000 0.982 331 E CA 1.284 57.690 56.400 0.009 0.000 0.809 331 E CB -0.171 29.533 29.700 0.007 0.000 0.756 331 E HN 0.293 nan 8.360 nan 0.000 0.459 332 D N 0.116 120.537 120.400 0.036 0.000 2.104 332 D HA -0.143 4.462 4.640 -0.059 0.000 0.194 332 D C 1.771 178.060 176.300 -0.018 0.000 0.994 332 D CA 1.826 55.845 54.000 0.032 0.000 0.830 332 D CB -0.554 40.325 40.800 0.132 0.000 0.959 332 D HN 0.310 nan 8.370 nan 0.000 0.452 333 A N 0.948 123.772 122.820 0.007 0.000 1.908 333 A HA -0.092 4.192 4.320 -0.059 0.000 0.218 333 A C 2.312 179.877 177.584 -0.033 0.000 1.181 333 A CA 2.475 54.501 52.037 -0.018 0.000 0.627 333 A CB -0.815 18.192 19.000 0.011 0.000 0.818 333 A HN 0.246 nan 8.150 nan 0.000 0.445 334 A N -0.778 122.032 122.820 -0.017 0.000 1.902 334 A HA -0.078 4.207 4.320 -0.059 0.000 0.217 334 A C 2.453 180.024 177.584 -0.022 0.000 1.181 334 A CA 2.074 54.102 52.037 -0.015 0.000 0.623 334 A CB -0.945 18.051 19.000 -0.007 0.000 0.818 334 A HN 0.444 nan 8.150 nan 0.000 0.443 335 S N -0.307 115.375 115.700 -0.029 0.000 2.370 335 S HA -0.110 4.325 4.470 -0.059 0.000 0.226 335 S C 1.809 176.378 174.600 -0.052 0.000 1.033 335 S CA 1.429 59.612 58.200 -0.029 0.000 1.011 335 S CB -0.427 62.752 63.200 -0.033 0.000 0.852 335 S HN 0.506 nan 8.310 nan 0.000 0.457 336 L N 0.729 121.867 121.223 -0.142 0.000 2.141 336 L HA -0.077 4.227 4.340 -0.059 0.000 0.209 336 L C 2.699 179.544 176.870 -0.042 0.000 1.094 336 L CA 1.020 55.724 54.840 -0.226 0.000 0.763 336 L CB -0.329 41.493 42.059 -0.396 0.000 0.908 336 L HN 0.248 nan 8.230 nan 0.000 0.437 337 R N -0.756 119.729 120.500 -0.025 0.000 2.081 337 R HA -0.146 4.159 4.340 -0.059 0.000 0.235 337 R C 2.187 178.499 176.300 0.020 0.000 1.131 337 R CA 1.403 57.507 56.100 0.006 0.000 0.960 337 R CB -0.420 29.877 30.300 -0.005 0.000 0.856 337 R HN 0.206 nan 8.270 nan 0.000 0.436 338 V N 0.584 120.508 119.914 0.017 0.000 2.358 338 V HA -0.230 3.855 4.120 -0.059 0.000 0.246 338 V C 1.926 178.024 176.094 0.007 0.000 1.047 338 V CA 1.630 63.932 62.300 0.004 0.000 1.035 338 V CB -0.569 31.257 31.823 0.005 0.000 0.658 338 V HN 0.226 nan 8.190 nan 0.000 0.452 339 F N 1.559 121.448 119.950 -0.102 0.000 2.095 339 F HA -0.260 4.231 4.527 -0.059 0.000 0.298 339 F C 2.408 178.134 175.800 -0.124 0.000 1.104 339 F CA 2.392 60.324 58.000 -0.113 0.000 1.232 339 F CB -0.450 38.477 39.000 -0.122 0.000 0.987 339 F HN 0.129 nan 8.300 nan 0.000 0.475 340 T N -0.098 114.540 114.554 0.141 0.000 2.821 340 T HA -0.170 4.145 4.350 -0.059 0.000 0.267 340 T C 1.669 176.352 174.700 -0.028 0.000 1.046 340 T CA 1.614 63.795 62.100 0.135 0.000 1.139 340 T CB -0.330 68.693 68.868 0.258 0.000 0.871 340 T HN 0.382 nan 8.240 nan 0.000 0.454 341 E N 1.165 121.329 120.200 -0.060 0.000 2.085 341 E HA -0.106 4.209 4.350 -0.059 0.000 0.194 341 E C 2.534 178.994 176.600 -0.233 0.000 0.994 341 E CA 1.122 57.456 56.400 -0.110 0.000 0.801 341 E CB -0.229 29.422 29.700 -0.082 0.000 0.743 341 E HN 0.487 nan 8.360 nan 0.000 0.453 342 A N 0.982 123.603 122.820 -0.332 0.000 1.898 342 A HA -0.173 4.112 4.320 -0.059 0.000 0.216 342 A C 2.145 179.259 177.584 -0.783 0.000 1.181 342 A CA 1.183 52.865 52.037 -0.592 0.000 0.620 342 A CB -0.286 18.403 19.000 -0.518 0.000 0.819 342 A HN 0.117 nan 8.150 nan 0.000 0.442 343 M N -0.232 119.034 119.600 -0.557 0.000 2.117 343 M HA -0.116 4.329 4.480 -0.059 0.000 0.262 343 M C 2.203 178.409 176.300 -0.157 0.000 1.065 343 M CA 2.069 57.155 55.300 -0.357 0.000 1.114 343 M CB -1.902 30.410 32.600 -0.480 0.000 1.361 343 M HN 0.459 nan 8.290 nan 0.000 0.408 344 T N 0.119 114.593 114.554 -0.134 0.000 2.708 344 T HA -0.132 4.182 4.350 -0.059 0.000 0.266 344 T C 1.953 176.589 174.700 -0.107 0.000 1.037 344 T CA 1.175 63.235 62.100 -0.067 0.000 1.146 344 T CB -0.245 68.592 68.868 -0.050 0.000 0.865 344 T HN 0.376 nan 8.240 nan 0.000 0.435 345 R N 0.062 120.433 120.500 -0.216 0.000 2.127 345 R HA -0.089 4.215 4.340 -0.059 0.000 0.238 345 R C 1.708 177.948 176.300 -0.100 0.000 1.134 345 R CA 1.223 57.198 56.100 -0.207 0.000 0.975 345 R CB -0.324 29.782 30.300 -0.323 0.000 0.865 345 R HN 0.437 nan 8.270 nan 0.000 0.447 346 Y N 0.075 120.309 120.300 -0.110 0.000 2.502 346 Y HA 0.104 4.618 4.550 -0.060 0.000 0.295 346 Y C 0.866 176.704 175.900 -0.102 0.000 1.193 346 Y CA -0.469 57.553 58.100 -0.131 0.000 1.295 346 Y CB -0.271 38.136 38.460 -0.089 0.000 1.059 346 Y HN -0.056 nan 8.280 nan 0.000 0.514 347 S N 0.058 115.787 115.700 0.049 0.000 3.797 347 S HA -0.116 4.318 4.470 -0.059 0.000 0.374 347 S C 0.039 174.649 174.600 0.016 0.000 0.970 347 S CA 0.485 58.700 58.200 0.025 0.000 1.177 347 S CB -1.373 61.829 63.200 0.004 0.000 0.891 347 S HN 0.662 nan 8.310 nan 0.000 0.491 348 A N 2.013 124.865 122.820 0.054 0.000 3.453 348 A HA 0.569 4.854 4.320 -0.059 0.000 0.262 348 A C -2.349 175.360 177.584 0.209 0.000 1.026 348 A CA -0.799 51.302 52.037 0.108 0.000 0.938 348 A CB 0.890 19.986 19.000 0.161 0.000 1.246 348 A HN 0.431 nan 8.150 nan 0.000 0.546 349 P HA 0.310 nan 4.420 nan 0.000 0.274 349 P C -2.905 174.465 177.300 0.117 0.000 1.231 349 P CA -1.129 62.035 63.100 0.107 0.000 0.790 349 P CB 0.655 32.348 31.700 -0.012 0.000 0.951 350 P HA 0.109 nan 4.420 nan 0.000 0.277 350 P C 0.620 177.857 177.300 -0.106 0.000 1.240 350 P CA 0.064 63.081 63.100 -0.139 0.000 0.798 350 P CB 0.865 32.495 31.700 -0.116 0.000 0.979 351 G N 1.653 110.372 108.800 -0.136 0.000 2.583 351 G HA2 0.009 3.934 3.960 -0.059 0.000 0.215 351 G HA3 0.009 3.934 3.960 -0.059 0.000 0.215 351 G C -0.048 174.806 174.900 -0.076 0.000 1.481 351 G CA 0.103 45.156 45.100 -0.077 0.000 0.948 351 G HN 0.462 nan 8.290 nan 0.000 0.511 352 D N 2.293 122.647 120.400 -0.076 0.000 2.351 352 D HA 0.266 4.870 4.640 -0.059 0.000 0.251 352 D C -2.042 174.213 176.300 -0.075 0.000 1.137 352 D CA -0.701 53.265 54.000 -0.057 0.000 0.879 352 D CB 1.526 42.304 40.800 -0.037 0.000 1.181 352 D HN 0.057 nan 8.370 nan 0.000 0.448 353 P HA 0.166 nan 4.420 nan 0.000 0.271 353 P C -2.485 174.814 177.300 -0.003 0.000 1.216 353 P CA -1.161 61.926 63.100 -0.020 0.000 0.776 353 P CB 0.017 31.716 31.700 -0.001 0.000 0.881 354 P HA 0.153 nan 4.420 nan 0.000 0.271 354 P C -0.680 176.615 177.300 -0.009 0.000 1.218 354 P CA 0.164 63.304 63.100 0.066 0.000 0.780 354 P CB 0.793 32.585 31.700 0.154 0.000 0.901 355 Q N 2.517 122.333 119.800 0.026 0.000 2.321 355 Q HA 0.387 4.691 4.340 -0.059 0.000 0.270 355 Q C -2.366 173.640 176.000 0.010 0.000 1.032 355 Q CA -2.143 53.663 55.803 0.004 0.000 0.784 355 Q CB 2.211 30.963 28.738 0.024 0.000 1.264 355 Q HN 0.368 nan 8.270 nan 0.000 0.448 356 P HA 0.037 nan 4.420 nan 0.000 0.271 356 P C -0.891 176.300 177.300 -0.183 0.000 1.220 356 P CA 0.006 63.035 63.100 -0.118 0.000 0.768 356 P CB 0.912 32.536 31.700 -0.127 0.000 0.848 357 E N 2.428 122.481 120.200 -0.244 0.000 2.212 357 E HA 0.232 4.546 4.350 -0.059 0.000 0.268 357 E C -0.489 175.936 176.600 -0.293 0.000 0.902 357 E CA -0.489 55.816 56.400 -0.159 0.000 0.779 357 E CB 1.310 30.997 29.700 -0.021 0.000 1.172 357 E HN 0.445 nan 8.360 nan 0.000 0.409 358 Y N -0.046 120.406 120.300 0.253 0.000 2.660 358 Y HA 0.196 4.710 4.550 -0.059 0.000 0.254 358 Y C 0.131 176.275 175.900 0.406 0.000 1.176 358 Y CA -0.431 57.883 58.100 0.356 0.000 1.195 358 Y CB 1.020 39.587 38.460 0.178 0.000 1.190 358 Y HN 0.242 nan 8.280 nan 0.000 0.535 359 D N 0.472 121.024 120.400 0.253 0.000 2.686 359 D HA 0.100 4.704 4.640 -0.059 0.000 0.249 359 D C 0.528 176.568 176.300 -0.432 0.000 1.260 359 D CA -0.342 53.649 54.000 -0.015 0.000 0.910 359 D CB 1.846 42.659 40.800 0.022 0.000 1.323 359 D HN 0.151 nan 8.370 nan 0.000 0.561 360 L N 4.344 124.947 121.223 -1.033 0.000 2.127 360 L HA -0.081 4.224 4.340 -0.059 0.000 0.211 360 L C 1.584 178.127 176.870 -0.545 0.000 1.089 360 L CA 1.956 56.074 54.840 -1.203 0.000 0.757 360 L CB -0.258 40.919 42.059 -1.469 0.000 0.899 360 L HN 0.502 nan 8.230 nan 0.000 0.434 361 E N -0.781 119.204 120.200 -0.359 0.000 2.338 361 E HA -0.137 4.178 4.350 -0.059 0.000 0.197 361 E C 1.952 178.466 176.600 -0.144 0.000 1.007 361 E CA 0.732 57.012 56.400 -0.201 0.000 0.849 361 E CB -0.135 29.494 29.700 -0.118 0.000 0.774 361 E HN 0.551 nan 8.360 nan 0.000 0.506 362 L N 0.722 121.858 121.223 -0.144 0.000 2.567 362 L HA 0.169 4.473 4.340 -0.059 0.000 0.225 362 L C 0.736 177.561 176.870 -0.075 0.000 1.119 362 L CA -0.081 54.712 54.840 -0.079 0.000 0.871 362 L CB 0.167 42.202 42.059 -0.039 0.000 1.036 362 L HN 0.033 nan 8.230 nan 0.000 0.459 363 I N 0.170 120.669 120.570 -0.118 0.000 2.352 363 I HA 0.079 4.213 4.170 -0.059 0.000 0.290 363 I C 0.123 176.199 176.117 -0.068 0.000 1.036 363 I CA 0.230 61.479 61.300 -0.085 0.000 1.336 363 I CB 1.207 39.138 38.000 -0.116 0.000 1.407 363 I HN -0.104 nan 8.210 nan 0.000 0.497 364 T N 5.256 119.791 114.554 -0.033 0.000 2.767 364 T HA 0.501 4.816 4.350 -0.059 0.000 0.284 364 T C -0.268 174.428 174.700 -0.005 0.000 0.973 364 T CA -0.564 61.526 62.100 -0.017 0.000 0.996 364 T CB 0.921 69.785 68.868 -0.006 0.000 0.927 364 T HN 0.750 nan 8.240 nan 0.000 0.456 365 S N 0.976 116.676 115.700 -0.000 0.000 2.533 365 S HA 0.389 4.823 4.470 -0.059 0.000 0.271 365 S C 0.012 174.626 174.600 0.024 0.000 1.143 365 S CA -0.811 57.390 58.200 0.003 0.000 0.891 365 S CB 0.485 63.671 63.200 -0.024 0.000 1.105 365 S HN 0.903 nan 8.310 nan 0.000 0.468 366 C N 2.132 121.449 119.300 0.029 0.000 4.235 366 C HA -0.158 4.267 4.460 -0.059 0.000 0.301 366 C C 1.358 176.420 174.990 0.120 0.000 1.409 366 C CA 0.749 59.808 59.018 0.068 0.000 2.024 366 C CB -3.306 24.470 27.740 0.060 0.000 1.286 366 C HN 1.831 nan 8.230 nan 0.000 0.746 367 S N -1.673 114.081 115.700 0.089 0.000 3.445 367 S HA -0.194 4.241 4.470 -0.059 0.000 0.319 367 S C 0.252 174.905 174.600 0.089 0.000 1.209 367 S CA 1.242 59.492 58.200 0.084 0.000 0.934 367 S CB -0.908 62.355 63.200 0.104 0.000 0.999 367 S HN 1.045 nan 8.310 nan 0.000 0.582 368 S N 1.645 117.404 115.700 0.098 0.000 2.627 368 S HA 0.780 5.214 4.470 -0.059 0.000 0.283 368 S C -0.466 174.161 174.600 0.046 0.000 1.127 368 S CA -0.957 57.316 58.200 0.121 0.000 0.863 368 S CB 1.855 65.201 63.200 0.242 0.000 1.121 368 S HN 0.582 nan 8.310 nan 0.000 0.479 369 N N -0.679 118.035 118.700 0.023 0.000 2.416 369 N HA 0.438 5.142 4.740 -0.059 0.000 0.276 369 N C -1.467 173.988 175.510 -0.092 0.000 1.261 369 N CA -0.601 52.422 53.050 -0.046 0.000 0.790 369 N CB 1.016 39.464 38.487 -0.064 0.000 1.554 369 N HN 0.332 nan 8.380 nan 0.000 0.481 370 V N 0.523 120.353 119.914 -0.139 0.000 2.614 370 V HA 0.356 4.440 4.120 -0.059 0.000 0.291 370 V C 0.567 176.535 176.094 -0.210 0.000 1.049 370 V CA 0.135 62.327 62.300 -0.180 0.000 1.038 370 V CB 0.797 32.511 31.823 -0.182 0.000 0.980 370 V HN 0.845 nan 8.190 nan 0.000 0.481 371 S N 2.914 118.395 115.700 -0.366 0.000 2.732 371 S HA 0.794 5.228 4.470 -0.059 0.000 0.293 371 S C -1.281 173.210 174.600 -0.181 0.000 1.159 371 S CA -0.484 57.541 58.200 -0.291 0.000 0.847 371 S CB 2.073 65.078 63.200 -0.326 0.000 1.169 371 S HN 0.666 nan 8.310 nan 0.000 0.501 372 V N 1.210 121.138 119.914 0.023 0.000 2.709 372 V HA 0.956 5.040 4.120 -0.059 0.000 0.308 372 V C -0.258 175.865 176.094 0.048 0.000 1.062 372 V CA 0.278 62.546 62.300 -0.055 0.000 0.901 372 V CB 1.012 32.654 31.823 -0.302 0.000 1.003 372 V HN 1.246 nan 8.190 nan 0.000 0.425 373 A N 5.178 127.906 122.820 -0.153 0.000 2.548 373 A HA 0.861 5.145 4.320 -0.059 0.000 0.282 373 A C -1.105 176.146 177.584 -0.555 0.000 1.288 373 A CA -0.624 51.193 52.037 -0.366 0.000 0.748 373 A CB 1.678 20.210 19.000 -0.781 0.000 1.339 373 A HN 0.925 nan 8.150 nan 0.000 0.475 374 H N 0.345 119.078 119.070 -0.562 0.000 2.637 374 H HA 0.373 4.894 4.556 -0.058 0.000 0.363 374 H C -1.125 173.921 175.328 -0.470 0.000 1.131 374 H CA -0.513 55.236 56.048 -0.499 0.000 1.183 374 H CB 1.883 31.307 29.762 -0.562 0.000 1.637 374 H HN 0.893 nan 8.280 nan 0.000 0.531 375 D N 0.895 121.212 120.400 -0.138 0.000 2.451 375 D HA 0.164 4.768 4.640 -0.059 0.000 0.259 375 D C 1.295 177.679 176.300 0.139 0.000 1.201 375 D CA -0.436 53.551 54.000 -0.021 0.000 1.028 375 D CB 0.453 41.233 40.800 -0.034 0.000 1.095 375 D HN 0.468 nan 8.370 nan 0.000 0.539 376 A N 0.026 122.929 122.820 0.137 0.000 1.948 376 A HA -0.195 4.090 4.320 -0.059 0.000 0.220 376 A C 2.182 179.833 177.584 0.110 0.000 1.177 376 A CA 2.103 54.216 52.037 0.127 0.000 0.636 376 A CB -1.036 18.002 19.000 0.063 0.000 0.815 376 A HN 0.492 nan 8.150 nan 0.000 0.449 377 S N -2.232 113.516 115.700 0.079 0.000 2.481 377 S HA 0.267 4.701 4.470 -0.059 0.000 0.231 377 S C 1.580 176.224 174.600 0.074 0.000 0.996 377 S CA 1.268 59.504 58.200 0.059 0.000 0.942 377 S CB -0.092 63.130 63.200 0.036 0.000 0.768 377 S HN 1.658 nan 8.310 nan 0.000 0.520 378 G N 1.295 110.162 108.800 0.111 0.000 2.194 378 G HA2 -0.263 3.662 3.960 -0.059 0.000 0.236 378 G HA3 -0.263 3.662 3.960 -0.059 0.000 0.236 378 G C 0.137 175.127 174.900 0.150 0.000 0.987 378 G CA 0.191 45.368 45.100 0.127 0.000 0.635 378 G HN 0.512 nan 8.290 nan 0.000 0.520 379 K N 1.094 121.521 120.400 0.045 0.000 2.436 379 K HA 0.392 4.676 4.320 -0.059 0.000 0.275 379 K C 0.754 177.232 176.600 -0.203 0.000 0.999 379 K CA -0.452 55.814 56.287 -0.035 0.000 0.980 379 K CB 0.243 32.718 32.500 -0.041 0.000 0.919 379 K HN 0.305 nan 8.250 nan 0.000 0.484 380 R N 1.992 122.298 120.500 -0.322 0.000 2.442 380 R HA 0.119 4.424 4.340 -0.059 0.000 0.291 380 R C -0.642 175.391 176.300 -0.446 0.000 1.069 380 R CA -0.217 55.525 56.100 -0.598 0.000 1.022 380 R CB 1.044 31.033 30.300 -0.517 0.000 0.976 380 R HN 0.394 nan 8.270 nan 0.000 0.443 381 V N 4.959 124.580 119.914 -0.488 0.000 2.577 381 V HA 0.387 4.471 4.120 -0.059 0.000 0.303 381 V C -1.392 174.530 176.094 -0.286 0.000 1.042 381 V CA -0.777 61.343 62.300 -0.301 0.000 0.872 381 V CB 1.299 33.020 31.823 -0.171 0.000 0.998 381 V HN 0.612 nan 8.190 nan 0.000 0.423 382 Y N 7.262 127.567 120.300 0.007 0.000 2.299 382 Y HA 0.700 5.211 4.550 -0.065 0.000 0.326 382 Y C 0.093 176.075 175.900 0.138 0.000 1.164 382 Y CA 0.253 58.373 58.100 0.034 0.000 1.234 382 Y CB 1.257 39.685 38.460 -0.053 0.000 1.219 382 Y HN 0.850 nan 8.280 nan 0.000 0.497 383 Y N 0.142 120.503 120.300 0.101 0.000 2.638 383 Y HA 0.648 5.159 4.550 -0.065 0.000 0.335 383 Y C -2.265 173.694 175.900 0.098 0.000 1.155 383 Y CA -2.028 56.113 58.100 0.068 0.000 1.046 383 Y CB 0.591 39.059 38.460 0.013 0.000 1.303 383 Y HN 0.462 nan 8.280 nan 0.000 0.460 384 L N 2.051 123.310 121.223 0.061 0.000 2.307 384 L HA 0.766 5.070 4.340 -0.059 0.000 0.282 384 L C 0.029 177.034 176.870 0.226 0.000 1.051 384 L CA 0.372 55.245 54.840 0.055 0.000 0.804 384 L CB 1.472 43.616 42.059 0.141 0.000 1.197 384 L HN 1.025 nan 8.230 nan 0.000 0.431 385 T N 4.168 118.814 114.554 0.153 0.000 2.804 385 T HA 0.842 5.157 4.350 -0.059 0.000 0.290 385 T C -1.076 173.721 174.700 0.161 0.000 1.099 385 T CA -0.644 61.623 62.100 0.278 0.000 1.011 385 T CB 1.178 70.179 68.868 0.221 0.000 1.291 385 T HN 0.823 nan 8.240 nan 0.000 0.523 386 R N 0.513 121.046 120.500 0.055 0.000 2.766 386 R HA 0.514 4.818 4.340 -0.059 0.000 0.270 386 R C -1.299 174.857 176.300 -0.240 0.000 1.035 386 R CA -1.032 54.999 56.100 -0.115 0.000 0.911 386 R CB 0.479 30.632 30.300 -0.246 0.000 1.243 386 R HN 0.538 nan 8.270 nan 0.000 0.460 387 D N 1.285 121.536 120.400 -0.249 0.000 2.458 387 D HA 0.055 4.660 4.640 -0.059 0.000 0.243 387 D C -1.453 174.493 176.300 -0.590 0.000 1.146 387 D CA -1.357 52.451 54.000 -0.320 0.000 0.877 387 D CB 1.314 42.003 40.800 -0.186 0.000 1.176 387 D HN 0.321 nan 8.370 nan 0.000 0.461 388 P HA 0.041 nan 4.420 nan 0.000 0.249 388 P C 1.108 178.073 177.300 -0.559 0.000 1.229 388 P CA 0.149 62.578 63.100 -1.118 0.000 0.788 388 P CB 0.323 31.305 31.700 -1.196 0.000 1.072 389 T N -0.553 113.800 114.554 -0.334 0.000 2.674 389 T HA -0.122 4.192 4.350 -0.059 0.000 0.265 389 T C 1.729 176.357 174.700 -0.120 0.000 1.039 389 T CA 2.223 64.223 62.100 -0.166 0.000 1.150 389 T CB -1.113 67.703 68.868 -0.087 0.000 0.864 389 T HN 0.175 nan 8.240 nan 0.000 0.427 390 T N 2.259 116.742 114.554 -0.117 0.000 2.737 390 T HA -0.046 4.268 4.350 -0.059 0.000 0.265 390 T C -0.557 174.087 174.700 -0.093 0.000 1.038 390 T CA 1.133 63.188 62.100 -0.075 0.000 1.144 390 T CB -1.249 67.606 68.868 -0.022 0.000 0.866 390 T HN 0.317 nan 8.240 nan 0.000 0.434 391 P HA -0.053 nan 4.420 nan 0.000 0.216 391 P C 1.465 178.788 177.300 0.038 0.000 1.154 391 P CA 1.056 64.135 63.100 -0.035 0.000 0.865 391 P CB -0.188 31.428 31.700 -0.139 0.000 0.789 392 L N -1.773 119.430 121.223 -0.032 0.000 2.179 392 L HA -0.061 4.244 4.340 -0.059 0.000 0.208 392 L C 2.457 179.369 176.870 0.070 0.000 1.096 392 L CA 1.163 56.023 54.840 0.034 0.000 0.779 392 L CB -1.030 41.012 42.059 -0.027 0.000 0.922 392 L HN -0.057 nan 8.230 nan 0.000 0.443 393 A N 0.448 123.291 122.820 0.039 0.000 1.902 393 A HA -0.201 4.084 4.320 -0.059 0.000 0.217 393 A C 2.384 180.029 177.584 0.103 0.000 1.181 393 A CA 1.441 53.517 52.037 0.066 0.000 0.623 393 A CB -0.419 18.588 19.000 0.013 0.000 0.818 393 A HN 0.308 nan 8.150 nan 0.000 0.443 394 R N -0.584 119.949 120.500 0.055 0.000 2.092 394 R HA -0.026 4.279 4.340 -0.059 0.000 0.231 394 R C 2.458 178.909 176.300 0.252 0.000 1.119 394 R CA 1.062 57.214 56.100 0.087 0.000 0.970 394 R CB -0.446 29.851 30.300 -0.005 0.000 0.864 394 R HN 0.510 nan 8.270 nan 0.000 0.440 395 A N 1.402 124.399 122.820 0.295 0.000 1.933 395 A HA -0.133 4.151 4.320 -0.059 0.000 0.218 395 A C 2.378 180.216 177.584 0.423 0.000 1.175 395 A CA 1.706 54.040 52.037 0.495 0.000 0.628 395 A CB -0.604 18.714 19.000 0.530 0.000 0.814 395 A HN 0.392 nan 8.150 nan 0.000 0.444 396 A N -1.421 121.553 122.820 0.256 0.000 1.902 396 A HA -0.188 4.097 4.320 -0.059 0.000 0.217 396 A C 2.102 179.805 177.584 0.198 0.000 1.181 396 A CA 1.388 53.531 52.037 0.176 0.000 0.623 396 A CB -0.825 18.258 19.000 0.137 0.000 0.818 396 A HN 0.828 nan 8.150 nan 0.000 0.443 397 W N 0.839 122.186 121.300 0.079 0.000 2.355 397 W HA -0.134 4.489 4.660 -0.060 0.000 0.309 397 W C 1.745 178.316 176.519 0.086 0.000 1.206 397 W CA 1.901 59.278 57.345 0.053 0.000 1.284 397 W CB -0.347 29.125 29.460 0.021 0.000 1.145 397 W HN 0.536 nan 8.180 nan 0.000 0.502 398 E N -0.744 119.723 120.200 0.445 0.000 2.268 398 E HA -0.150 4.164 4.350 -0.059 0.000 0.195 398 E C 1.971 178.758 176.600 0.312 0.000 0.995 398 E CA 1.645 58.280 56.400 0.392 0.000 0.836 398 E CB -0.159 29.830 29.700 0.481 0.000 0.763 398 E HN 0.063 nan 8.360 nan 0.000 0.491 399 T N 0.094 114.817 114.554 0.282 0.000 2.833 399 T HA -0.135 4.180 4.350 -0.059 0.000 0.269 399 T C 1.724 176.413 174.700 -0.019 0.000 1.054 399 T CA 1.316 63.493 62.100 0.129 0.000 1.135 399 T CB 0.004 68.959 68.868 0.146 0.000 0.869 399 T HN 0.243 nan 8.240 nan 0.000 0.466 400 A N 0.008 122.784 122.820 -0.072 0.000 2.229 400 A HA 0.335 4.619 4.320 -0.059 0.000 0.211 400 A C 0.909 178.386 177.584 -0.179 0.000 1.193 400 A CA -0.053 51.888 52.037 -0.160 0.000 0.879 400 A CB 0.518 19.372 19.000 -0.243 0.000 0.911 400 A HN 0.101 nan 8.150 nan 0.000 0.492 401 R N 0.191 120.608 120.500 -0.139 0.000 2.574 401 R HA 0.366 4.670 4.340 -0.059 0.000 0.288 401 R C -1.703 174.583 176.300 -0.023 0.000 1.004 401 R CA -0.516 55.546 56.100 -0.064 0.000 0.895 401 R CB 0.855 31.169 30.300 0.024 0.000 1.191 401 R HN 0.478 nan 8.270 nan 0.000 0.444 402 H N 0.596 119.738 119.070 0.121 0.000 2.683 402 H HA 0.245 4.765 4.556 -0.060 0.000 0.339 402 H C 0.561 175.958 175.328 0.114 0.000 1.081 402 H CA 0.753 56.874 56.048 0.121 0.000 1.432 402 H CB 0.994 30.803 29.762 0.078 0.000 1.462 402 H HN 0.576 nan 8.280 nan 0.000 0.557 403 T N 0.054 114.738 114.554 0.217 0.000 2.906 403 T HA 0.233 4.547 4.350 -0.059 0.000 0.295 403 T C -1.809 172.907 174.700 0.027 0.000 1.075 403 T CA -1.895 60.273 62.100 0.114 0.000 1.005 403 T CB 1.818 70.754 68.868 0.114 0.000 1.136 403 T HN 0.331 nan 8.240 nan 0.000 0.498 404 P HA 0.079 nan 4.420 nan 0.000 0.218 404 P C 0.070 177.329 177.300 -0.069 0.000 1.149 404 P CA 0.454 63.486 63.100 -0.114 0.000 0.817 404 P CB 0.031 31.656 31.700 -0.126 0.000 0.785 405 V N 1.786 121.668 119.914 -0.054 0.000 2.487 405 V HA 0.229 4.314 4.120 -0.059 0.000 0.298 405 V C -0.004 176.040 176.094 -0.083 0.000 1.028 405 V CA -0.815 61.444 62.300 -0.068 0.000 0.860 405 V CB 1.612 33.395 31.823 -0.066 0.000 0.991 405 V HN 0.003 nan 8.190 nan 0.000 0.427 406 N N 3.108 121.709 118.700 -0.166 0.000 2.555 406 N HA 0.050 4.754 4.740 -0.059 0.000 0.244 406 N C 1.436 176.706 175.510 -0.400 0.000 1.114 406 N CA 0.239 53.098 53.050 -0.319 0.000 0.963 406 N CB 1.585 39.719 38.487 -0.589 0.000 1.276 406 N HN 0.850 nan 8.380 nan 0.000 0.510 407 S N 2.427 118.023 115.700 -0.173 0.000 2.400 407 S HA -0.135 4.299 4.470 -0.059 0.000 0.232 407 S C 1.864 176.425 174.600 -0.065 0.000 1.025 407 S CA 0.405 58.555 58.200 -0.084 0.000 0.993 407 S CB -0.421 62.781 63.200 0.004 0.000 0.808 407 S HN 0.789 nan 8.310 nan 0.000 0.478 408 W N 1.199 122.418 121.300 -0.135 0.000 2.363 408 W HA -0.040 4.584 4.660 -0.060 0.000 0.296 408 W C 1.755 178.206 176.519 -0.113 0.000 1.212 408 W CA 0.562 57.792 57.345 -0.192 0.000 1.260 408 W CB -1.094 27.878 29.460 -0.814 0.000 1.131 408 W HN 0.374 nan 8.180 nan 0.000 0.530 409 L N 2.846 123.474 121.223 -0.991 0.000 2.072 409 L HA 0.167 4.471 4.340 -0.059 0.000 0.205 409 L C 2.671 179.357 176.870 -0.307 0.000 1.079 409 L CA 2.759 57.070 54.840 -0.882 0.000 0.752 409 L CB -1.412 39.884 42.059 -1.272 0.000 0.906 409 L HN 0.049 nan 8.230 nan 0.000 0.436 410 G N -0.644 108.001 108.800 -0.258 0.000 2.418 410 G HA2 -0.296 3.628 3.960 -0.059 0.000 0.217 410 G HA3 -0.296 3.628 3.960 -0.059 0.000 0.217 410 G C 1.462 176.372 174.900 0.017 0.000 1.158 410 G CA 0.772 45.800 45.100 -0.120 0.000 0.771 410 G HN 0.439 nan 8.290 nan 0.000 0.545 411 N N 0.564 119.339 118.700 0.125 0.000 2.188 411 N HA -0.010 4.695 4.740 -0.059 0.000 0.184 411 N C 2.248 177.913 175.510 0.257 0.000 1.018 411 N CA 0.615 53.865 53.050 0.334 0.000 0.858 411 N CB -0.173 38.595 38.487 0.467 0.000 0.989 411 N HN 0.343 nan 8.380 nan 0.000 0.426 412 I N 0.892 121.579 120.570 0.195 0.000 2.226 412 I HA -0.223 3.911 4.170 -0.059 0.000 0.245 412 I C 2.007 178.190 176.117 0.110 0.000 1.100 412 I CA 0.866 62.262 61.300 0.160 0.000 1.374 412 I CB -0.137 38.026 38.000 0.271 0.000 1.057 412 I HN 0.040 nan 8.210 nan 0.000 0.413 413 I N -0.103 120.529 120.570 0.103 0.000 2.142 413 I HA -0.296 3.839 4.170 -0.059 0.000 0.240 413 I C 2.472 178.690 176.117 0.167 0.000 1.078 413 I CA 1.293 62.674 61.300 0.134 0.000 1.343 413 I CB -0.235 37.815 38.000 0.082 0.000 1.046 413 I HN 0.205 nan 8.210 nan 0.000 0.405 414 M N -0.791 118.825 119.600 0.025 0.000 2.349 414 M HA -0.103 4.342 4.480 -0.059 0.000 0.266 414 M C 0.868 176.964 176.300 -0.339 0.000 1.076 414 M CA 1.636 56.843 55.300 -0.156 0.000 1.126 414 M CB -0.586 31.808 32.600 -0.344 0.000 1.392 414 M HN 0.208 nan 8.290 nan 0.000 0.440 415 Y N -0.774 119.540 120.300 0.024 0.000 2.713 415 Y HA 0.478 4.998 4.550 -0.050 0.000 0.269 415 Y C 1.714 177.379 175.900 -0.392 0.000 1.106 415 Y CA -0.428 57.571 58.100 -0.168 0.000 1.174 415 Y CB -0.841 37.477 38.460 -0.236 0.000 1.186 415 Y HN 0.130 nan 8.280 nan 0.000 0.555 416 A N 0.888 123.521 122.820 -0.313 0.000 1.948 416 A HA -0.150 4.134 4.320 -0.059 0.000 0.220 416 A C -0.406 176.913 177.584 -0.442 0.000 1.177 416 A CA 1.653 53.469 52.037 -0.368 0.000 0.636 416 A CB -1.333 17.452 19.000 -0.360 0.000 0.815 416 A HN 0.280 nan 8.150 nan 0.000 0.449 417 P HA 0.012 nan 4.420 nan 0.000 0.233 417 P C 0.604 177.683 177.300 -0.368 0.000 1.167 417 P CA 1.214 64.058 63.100 -0.427 0.000 0.770 417 P CB -0.410 31.054 31.700 -0.393 0.000 0.837 418 T N -2.720 111.613 114.554 -0.368 0.000 2.899 418 T HA 0.119 4.433 4.350 -0.059 0.000 0.295 418 T C 1.135 175.470 174.700 -0.608 0.000 1.033 418 T CA -0.676 61.161 62.100 -0.438 0.000 1.084 418 T CB 0.604 68.962 68.868 -0.850 0.000 0.979 418 T HN -0.201 nan 8.240 nan 0.000 0.532 419 L N 2.047 122.815 121.223 -0.758 0.000 2.013 419 L HA -0.035 4.270 4.340 -0.059 0.000 0.212 419 L C 2.373 178.945 176.870 -0.495 0.000 1.073 419 L CA 1.852 56.202 54.840 -0.817 0.000 0.753 419 L CB -1.013 40.465 42.059 -0.968 0.000 0.890 419 L HN 0.936 nan 8.230 nan 0.000 0.432 420 W N -1.176 119.927 121.300 -0.328 0.000 2.453 420 W HA 0.131 4.762 4.660 -0.048 0.000 0.289 420 W C 2.003 178.404 176.519 -0.198 0.000 1.215 420 W CA 0.702 57.889 57.345 -0.263 0.000 1.297 420 W CB -1.315 28.024 29.460 -0.202 0.000 1.113 420 W HN 0.301 nan 8.180 nan 0.000 0.551 421 A N 1.868 124.276 122.820 -0.687 0.000 1.930 421 A HA -0.108 4.176 4.320 -0.059 0.000 0.217 421 A C 2.244 179.714 177.584 -0.190 0.000 1.175 421 A CA 1.589 53.382 52.037 -0.406 0.000 0.627 421 A CB -0.665 17.939 19.000 -0.660 0.000 0.815 421 A HN 0.312 nan 8.150 nan 0.000 0.443 422 R N -1.416 118.898 120.500 -0.310 0.000 2.062 422 R HA 0.093 4.397 4.340 -0.059 0.000 0.226 422 R C 2.362 178.530 176.300 -0.220 0.000 1.125 422 R CA 1.386 57.343 56.100 -0.239 0.000 0.966 422 R CB -0.391 29.663 30.300 -0.411 0.000 0.861 422 R HN 0.600 nan 8.270 nan 0.000 0.433 423 M N 0.382 119.698 119.600 -0.474 0.000 2.132 423 M HA -0.124 4.320 4.480 -0.059 0.000 0.263 423 M C 1.625 177.749 176.300 -0.293 0.000 1.065 423 M CA 1.871 56.881 55.300 -0.483 0.000 1.122 423 M CB 0.186 32.469 32.600 -0.528 0.000 1.365 423 M HN 0.106 nan 8.290 nan 0.000 0.411 424 I N -1.090 119.208 120.570 -0.455 0.000 2.900 424 I HA -0.110 4.024 4.170 -0.059 0.000 0.251 424 I C 2.016 177.972 176.117 -0.269 0.000 1.102 424 I CA 0.216 60.998 61.300 -0.862 0.000 1.457 424 I CB -0.250 37.282 38.000 -0.780 0.000 1.285 424 I HN 0.194 nan 8.210 nan 0.000 0.459 425 L N 0.175 121.432 121.223 0.057 0.000 2.027 425 L HA -0.175 4.129 4.340 -0.059 0.000 0.206 425 L C 2.642 179.816 176.870 0.507 0.000 1.074 425 L CA 1.583 56.652 54.840 0.383 0.000 0.745 425 L CB -0.402 41.931 42.059 0.456 0.000 0.898 425 L HN 0.282 nan 8.230 nan 0.000 0.433 426 M N -0.874 118.988 119.600 0.437 0.000 2.117 426 M HA -0.176 4.268 4.480 -0.059 0.000 0.262 426 M C 2.303 179.084 176.300 0.801 0.000 1.065 426 M CA 1.977 57.641 55.300 0.606 0.000 1.114 426 M CB -0.529 32.276 32.600 0.342 0.000 1.361 426 M HN 0.249 nan 8.290 nan 0.000 0.408 427 T N -1.411 113.567 114.554 0.707 0.000 2.674 427 T HA -0.213 4.101 4.350 -0.059 0.000 0.265 427 T C 1.647 176.629 174.700 0.470 0.000 1.039 427 T CA 1.820 64.307 62.100 0.645 0.000 1.150 427 T CB -0.533 68.753 68.868 0.697 0.000 0.864 427 T HN 0.446 nan 8.240 nan 0.000 0.427 428 H N 0.471 119.712 119.070 0.285 0.000 2.293 428 H HA -0.017 4.502 4.556 -0.061 0.000 0.300 428 H C 1.778 176.978 175.328 -0.213 0.000 1.082 428 H CA 1.618 57.699 56.048 0.055 0.000 1.308 428 H CB -0.531 29.147 29.762 -0.139 0.000 1.375 428 H HN 0.342 nan 8.280 nan 0.000 0.495 429 F N -1.133 118.757 119.950 -0.101 0.000 2.259 429 F HA -0.009 4.482 4.527 -0.059 0.000 0.298 429 F C 2.042 177.651 175.800 -0.319 0.000 1.088 429 F CA 0.571 58.258 58.000 -0.521 0.000 1.358 429 F CB -0.549 37.714 39.000 -1.229 0.000 1.040 429 F HN 0.138 nan 8.300 nan 0.000 0.505 430 F N -0.461 119.563 119.950 0.122 0.000 2.186 430 F HA -0.197 4.292 4.527 -0.064 0.000 0.299 430 F C 2.756 178.580 175.800 0.040 0.000 1.090 430 F CA 1.528 59.623 58.000 0.159 0.000 1.307 430 F CB -0.964 38.238 39.000 0.336 0.000 1.019 430 F HN -0.096 nan 8.300 nan 0.000 0.489 431 S N 0.550 116.331 115.700 0.136 0.000 2.359 431 S HA -0.217 4.217 4.470 -0.059 0.000 0.223 431 S C 2.144 176.706 174.600 -0.064 0.000 1.039 431 S CA 1.740 59.944 58.200 0.007 0.000 1.042 431 S CB -0.520 62.665 63.200 -0.025 0.000 0.915 431 S HN 0.326 nan 8.310 nan 0.000 0.439 432 I N 1.162 121.627 120.570 -0.175 0.000 2.179 432 I HA -0.194 3.940 4.170 -0.059 0.000 0.242 432 I C 2.284 178.360 176.117 -0.069 0.000 1.088 432 I CA 1.235 62.430 61.300 -0.174 0.000 1.357 432 I CB -0.414 37.406 38.000 -0.299 0.000 1.051 432 I HN 0.312 nan 8.210 nan 0.000 0.409 433 L N 0.051 121.240 121.223 -0.057 0.000 2.046 433 L HA -0.224 4.080 4.340 -0.059 0.000 0.208 433 L C 2.562 179.451 176.870 0.031 0.000 1.077 433 L CA 1.202 56.038 54.840 -0.008 0.000 0.747 433 L CB -0.557 41.466 42.059 -0.059 0.000 0.896 433 L HN 0.261 nan 8.230 nan 0.000 0.432 434 L N -0.170 121.085 121.223 0.054 0.000 1.990 434 L HA -0.266 4.038 4.340 -0.059 0.000 0.213 434 L C 2.865 179.756 176.870 0.034 0.000 1.072 434 L CA 1.547 56.427 54.840 0.067 0.000 0.755 434 L CB -0.617 41.487 42.059 0.075 0.000 0.889 434 L HN 0.272 nan 8.230 nan 0.000 0.432 435 A N -1.311 121.515 122.820 0.011 0.000 1.972 435 A HA -0.189 4.095 4.320 -0.059 0.000 0.219 435 A C 2.035 179.624 177.584 0.009 0.000 1.169 435 A CA 1.306 53.343 52.037 0.000 0.000 0.635 435 A CB -0.233 18.754 19.000 -0.022 0.000 0.810 435 A HN 0.463 nan 8.150 nan 0.000 0.446 436 Q N -0.674 119.136 119.800 0.017 0.000 2.319 436 Q HA 0.087 4.391 4.340 -0.059 0.000 0.202 436 Q C -0.624 175.399 176.000 0.038 0.000 0.896 436 Q CA 0.368 56.189 55.803 0.031 0.000 0.942 436 Q CB 0.073 28.839 28.738 0.046 0.000 1.083 436 Q HN 0.794 nan 8.270 nan 0.000 0.510 437 E N 0.624 120.848 120.200 0.039 0.000 2.320 437 E HA -0.246 4.069 4.350 -0.059 0.000 0.234 437 E C -0.241 176.390 176.600 0.051 0.000 1.183 437 E CA 0.301 56.728 56.400 0.044 0.000 0.713 437 E CB -1.296 28.426 29.700 0.036 0.000 1.226 437 E HN 0.447 nan 8.360 nan 0.000 0.382 438 Q N -0.289 119.546 119.800 0.058 0.000 2.135 438 Q HA 0.124 4.428 4.340 -0.059 0.000 0.222 438 Q C 1.246 177.289 176.000 0.071 0.000 0.808 438 Q CA -0.530 55.313 55.803 0.067 0.000 1.049 438 Q CB 0.482 29.270 28.738 0.083 0.000 1.168 438 Q HN 0.166 nan 8.270 nan 0.000 0.483 439 L N 1.896 123.163 121.223 0.073 0.000 2.079 439 L HA -0.216 4.088 4.340 -0.059 0.000 0.210 439 L C 2.428 179.353 176.870 0.092 0.000 1.081 439 L CA 1.943 56.836 54.840 0.087 0.000 0.752 439 L CB -0.633 41.506 42.059 0.133 0.000 0.896 439 L HN 0.439 nan 8.230 nan 0.000 0.433 440 E N -0.132 120.116 120.200 0.081 0.000 2.489 440 E HA -0.127 4.187 4.350 -0.059 0.000 0.193 440 E C 0.807 177.448 176.600 0.068 0.000 1.057 440 E CA -0.018 56.425 56.400 0.073 0.000 0.866 440 E CB -0.104 29.633 29.700 0.062 0.000 0.916 440 E HN 0.318 nan 8.360 nan 0.000 0.500 441 K N 1.646 122.089 120.400 0.071 0.000 2.312 441 K HA 0.353 4.637 4.320 -0.059 0.000 0.287 441 K C -0.517 176.129 176.600 0.077 0.000 1.062 441 K CA -0.147 56.182 56.287 0.069 0.000 0.934 441 K CB 0.870 33.411 32.500 0.069 0.000 1.027 441 K HN 0.072 nan 8.250 nan 0.000 0.478 442 A N 5.346 128.210 122.820 0.074 0.000 2.477 442 A HA 0.307 4.591 4.320 -0.059 0.000 0.246 442 A C -0.470 177.161 177.584 0.079 0.000 1.078 442 A CA -0.132 51.952 52.037 0.079 0.000 0.770 442 A CB 0.101 19.155 19.000 0.089 0.000 1.011 442 A HN 0.769 nan 8.150 nan 0.000 0.494 443 L N 1.767 123.025 121.223 0.058 0.000 2.354 443 L HA 0.403 4.708 4.340 -0.059 0.000 0.264 443 L C -0.867 176.013 176.870 0.017 0.000 1.008 443 L CA -1.118 53.740 54.840 0.031 0.000 0.819 443 L CB 2.082 44.131 42.059 -0.017 0.000 1.339 443 L HN 0.566 nan 8.230 nan 0.000 0.420 444 D N 1.068 121.479 120.400 0.019 0.000 2.304 444 D HA 0.473 5.077 4.640 -0.059 0.000 0.250 444 D C -0.449 175.806 176.300 -0.075 0.000 1.107 444 D CA -0.005 54.012 54.000 0.028 0.000 0.885 444 D CB 1.498 42.337 40.800 0.066 0.000 1.192 444 D HN 0.614 nan 8.370 nan 0.000 0.436 445 C N 0.341 119.605 119.300 -0.060 0.000 3.291 445 C HA 0.666 5.090 4.460 -0.059 0.000 0.316 445 C C -1.077 173.884 174.990 -0.048 0.000 1.391 445 C CA -0.863 58.084 59.018 -0.118 0.000 1.394 445 C CB 1.289 28.901 27.740 -0.213 0.000 1.744 445 C HN 0.516 nan 8.230 nan 0.000 0.461 446 Q N 0.686 120.448 119.800 -0.062 0.000 2.333 446 Q HA 0.746 5.050 4.340 -0.059 0.000 0.267 446 Q C -1.276 174.686 176.000 -0.064 0.000 1.012 446 Q CA -0.331 55.460 55.803 -0.020 0.000 0.824 446 Q CB 2.271 31.003 28.738 -0.010 0.000 1.290 446 Q HN 0.721 nan 8.270 nan 0.000 0.449 447 I N 2.867 123.398 120.570 -0.065 0.000 2.439 447 I HA 0.190 4.324 4.170 -0.059 0.000 0.285 447 I C -1.039 175.050 176.117 -0.046 0.000 1.021 447 I CA -0.812 60.346 61.300 -0.237 0.000 1.091 447 I CB 1.050 38.618 38.000 -0.719 0.000 1.242 447 I HN 0.641 nan 8.210 nan 0.000 0.439 448 Y N 5.272 125.585 120.300 0.021 0.000 3.305 448 Y HA -0.252 4.266 4.550 -0.052 0.000 0.212 448 Y C 1.478 177.328 175.900 -0.084 0.000 1.248 448 Y CA 1.035 59.129 58.100 -0.011 0.000 1.359 448 Y CB -2.013 36.428 38.460 -0.032 0.000 1.407 448 Y HN 0.988 nan 8.280 nan 0.000 0.572 449 G N -2.205 106.668 108.800 0.122 0.000 2.284 449 G HA2 -0.048 3.876 3.960 -0.059 0.000 0.247 449 G HA3 -0.048 3.876 3.960 -0.059 0.000 0.247 449 G C 0.510 175.448 174.900 0.063 0.000 1.012 449 G CA 0.204 45.346 45.100 0.071 0.000 0.618 449 G HN 1.578 nan 8.290 nan 0.000 0.521 450 A N -0.429 122.438 122.820 0.080 0.000 2.302 450 A HA 0.631 4.915 4.320 -0.059 0.000 0.285 450 A C 0.596 178.091 177.584 -0.150 0.000 1.105 450 A CA 0.421 52.406 52.037 -0.086 0.000 0.816 450 A CB 0.740 19.635 19.000 -0.174 0.000 1.067 450 A HN 1.063 nan 8.150 nan 0.000 0.489 451 C N 1.234 120.368 119.300 -0.277 0.000 2.330 451 C HA 0.642 5.066 4.460 -0.059 0.000 0.344 451 C C -0.621 174.096 174.990 -0.454 0.000 1.273 451 C CA -0.303 58.611 59.018 -0.175 0.000 1.879 451 C CB -1.440 26.305 27.740 0.008 0.000 2.376 451 C HN 0.682 nan 8.230 nan 0.000 0.534 452 Y N 0.778 120.988 120.300 -0.151 0.000 2.462 452 Y HA 0.471 4.996 4.550 -0.043 0.000 0.346 452 Y C 0.440 176.351 175.900 0.017 0.000 0.976 452 Y CA -0.370 57.671 58.100 -0.099 0.000 1.044 452 Y CB 1.613 39.905 38.460 -0.281 0.000 1.230 452 Y HN 0.582 nan 8.280 nan 0.000 0.455 453 S N 4.094 119.970 115.700 0.294 0.000 2.452 453 S HA 0.670 5.105 4.470 -0.059 0.000 0.284 453 S C -0.869 173.823 174.600 0.154 0.000 1.171 453 S CA -0.351 57.995 58.200 0.244 0.000 1.064 453 S CB -0.328 63.071 63.200 0.333 0.000 0.967 453 S HN 0.527 nan 8.310 nan 0.000 0.484 454 I N 3.989 124.622 120.570 0.104 0.000 2.533 454 I HA 0.330 4.465 4.170 -0.059 0.000 0.290 454 I C -0.252 175.906 176.117 0.067 0.000 1.056 454 I CA -0.656 60.698 61.300 0.089 0.000 1.057 454 I CB 2.225 40.267 38.000 0.070 0.000 1.240 454 I HN 0.581 nan 8.210 nan 0.000 0.423 455 E N 7.125 127.372 120.200 0.079 0.000 2.194 455 E HA 0.171 4.486 4.350 -0.059 0.000 0.284 455 E C -1.754 174.909 176.600 0.106 0.000 1.035 455 E CA -1.561 54.889 56.400 0.083 0.000 0.836 455 E CB 1.288 31.034 29.700 0.076 0.000 1.070 455 E HN 0.316 nan 8.360 nan 0.000 0.401 456 P HA -0.193 nan 4.420 nan 0.000 0.217 456 P C 1.104 178.572 177.300 0.281 0.000 1.148 456 P CA 1.130 64.326 63.100 0.160 0.000 0.828 456 P CB 0.196 31.916 31.700 0.034 0.000 0.783 457 L N -0.826 120.530 121.223 0.222 0.000 2.353 457 L HA -0.131 4.174 4.340 -0.059 0.000 0.220 457 L C 1.373 178.340 176.870 0.162 0.000 1.133 457 L CA 1.168 56.145 54.840 0.228 0.000 0.798 457 L CB -0.695 41.460 42.059 0.160 0.000 0.922 457 L HN -0.018 nan 8.230 nan 0.000 0.445 458 D N -0.354 120.127 120.400 0.134 0.000 2.340 458 D HA 0.007 4.612 4.640 -0.059 0.000 0.220 458 D C 2.241 178.603 176.300 0.103 0.000 1.039 458 D CA 0.311 54.361 54.000 0.083 0.000 0.866 458 D CB 0.328 41.158 40.800 0.051 0.000 0.913 458 D HN 0.309 nan 8.370 nan 0.000 0.523 459 L N 0.998 122.332 121.223 0.186 0.000 2.042 459 L HA -0.152 4.152 4.340 -0.059 0.000 0.210 459 L C -0.474 176.507 176.870 0.185 0.000 1.076 459 L CA 1.515 56.484 54.840 0.216 0.000 0.749 459 L CB -1.383 40.882 42.059 0.343 0.000 0.893 459 L HN 0.047 nan 8.230 nan 0.000 0.432 460 P HA -0.181 nan 4.420 nan 0.000 0.215 460 P C 1.363 178.715 177.300 0.087 0.000 1.153 460 P CA 1.219 64.369 63.100 0.083 0.000 0.853 460 P CB 0.068 31.628 31.700 -0.233 0.000 0.788 461 Q N -0.693 119.098 119.800 -0.015 0.000 2.050 461 Q HA -0.110 4.195 4.340 -0.059 0.000 0.202 461 Q C 2.200 178.190 176.000 -0.018 0.000 0.980 461 Q CA 1.348 57.127 55.803 -0.040 0.000 0.840 461 Q CB -0.929 27.768 28.738 -0.070 0.000 0.898 461 Q HN 0.232 nan 8.270 nan 0.000 0.424 462 I N 0.057 120.623 120.570 -0.006 0.000 2.163 462 I HA -0.291 3.844 4.170 -0.059 0.000 0.243 462 I C 2.020 178.160 176.117 0.039 0.000 1.085 462 I CA 1.200 62.477 61.300 -0.037 0.000 1.347 462 I CB -0.246 37.774 38.000 0.034 0.000 1.044 462 I HN 0.199 nan 8.210 nan 0.000 0.408 463 I N 0.317 120.969 120.570 0.137 0.000 2.252 463 I HA -0.291 3.843 4.170 -0.059 0.000 0.245 463 I C 2.638 178.799 176.117 0.073 0.000 1.102 463 I CA 1.429 62.829 61.300 0.167 0.000 1.385 463 I CB -0.407 37.688 38.000 0.158 0.000 1.064 463 I HN 0.290 nan 8.210 nan 0.000 0.414 464 E N 1.318 121.596 120.200 0.130 0.000 2.085 464 E HA -0.260 4.054 4.350 -0.059 0.000 0.194 464 E C 2.385 178.994 176.600 0.015 0.000 0.994 464 E CA 1.355 57.816 56.400 0.102 0.000 0.801 464 E CB 0.064 29.862 29.700 0.163 0.000 0.743 464 E HN 0.396 nan 8.360 nan 0.000 0.453 465 R N -0.018 120.470 120.500 -0.020 0.000 2.066 465 R HA -0.069 4.235 4.340 -0.059 0.000 0.232 465 R C 2.620 178.864 176.300 -0.094 0.000 1.131 465 R CA 1.307 57.367 56.100 -0.066 0.000 0.955 465 R CB -0.232 29.999 30.300 -0.115 0.000 0.851 465 R HN 0.280 nan 8.270 nan 0.000 0.432 466 L N -0.624 120.519 121.223 -0.133 0.000 2.109 466 L HA -0.119 4.185 4.340 -0.059 0.000 0.207 466 L C 1.931 178.538 176.870 -0.438 0.000 1.086 466 L CA 1.166 55.823 54.840 -0.305 0.000 0.760 466 L CB -0.368 41.431 42.059 -0.433 0.000 0.910 466 L HN 0.352 nan 8.230 nan 0.000 0.437 467 H N -1.043 117.972 119.070 -0.091 0.000 3.058 467 H HA 0.292 4.824 4.556 -0.040 0.000 0.258 467 H C 1.025 176.283 175.328 -0.117 0.000 1.015 467 H CA 0.759 56.736 56.048 -0.117 0.000 1.210 467 H CB 1.027 30.688 29.762 -0.169 0.000 1.481 467 H HN 0.295 nan 8.280 nan 0.000 0.492 468 G N 1.049 109.848 108.800 -0.003 0.000 2.795 468 G HA2 -0.235 3.689 3.960 -0.059 0.000 0.664 468 G HA3 -0.235 3.689 3.960 -0.059 0.000 0.664 468 G C 0.692 175.566 174.900 -0.042 0.000 1.381 468 G CA -0.131 44.967 45.100 -0.005 0.000 0.853 468 G HN 0.221 nan 8.290 nan 0.000 0.545 469 L N 1.036 122.297 121.223 0.063 0.000 2.265 469 L HA -0.104 4.200 4.340 -0.059 0.000 0.215 469 L C 3.213 180.125 176.870 0.069 0.000 1.117 469 L CA 2.117 57.069 54.840 0.187 0.000 0.782 469 L CB -0.541 41.668 42.059 0.250 0.000 0.914 469 L HN 0.908 nan 8.230 nan 0.000 0.441 470 S N 0.169 115.857 115.700 -0.020 0.000 2.400 470 S HA -0.219 4.216 4.470 -0.059 0.000 0.232 470 S C 2.194 176.704 174.600 -0.150 0.000 1.025 470 S CA 0.874 59.041 58.200 -0.056 0.000 0.993 470 S CB -0.445 62.716 63.200 -0.065 0.000 0.808 470 S HN 0.381 nan 8.310 nan 0.000 0.478 471 A N 1.072 123.713 122.820 -0.298 0.000 1.986 471 A HA 0.031 4.315 4.320 -0.059 0.000 0.220 471 A C 1.644 179.004 177.584 -0.375 0.000 1.171 471 A CA 1.439 53.206 52.037 -0.450 0.000 0.640 471 A CB -0.983 17.626 19.000 -0.652 0.000 0.811 471 A HN 0.613 nan 8.150 nan 0.000 0.451 472 F N -0.623 119.334 119.950 0.012 0.000 2.797 472 F HA 0.195 4.683 4.527 -0.066 0.000 0.302 472 F C 1.716 177.546 175.800 0.050 0.000 1.130 472 F CA 0.650 58.678 58.000 0.046 0.000 1.387 472 F CB 0.111 39.166 39.000 0.090 0.000 1.107 472 F HN 0.082 nan 8.300 nan 0.000 0.577 473 S N -0.696 115.087 115.700 0.139 0.000 2.787 473 S HA 0.300 4.735 4.470 -0.059 0.000 0.255 473 S C 0.437 175.097 174.600 0.100 0.000 1.051 473 S CA -0.321 57.954 58.200 0.125 0.000 1.124 473 S CB 0.368 63.634 63.200 0.110 0.000 1.104 473 S HN -0.011 nan 8.310 nan 0.000 0.623 474 L N 3.491 124.686 121.223 -0.047 0.000 2.485 474 L HA 0.284 4.589 4.340 -0.059 0.000 0.275 474 L C 0.501 177.257 176.870 -0.190 0.000 1.207 474 L CA 0.509 55.196 54.840 -0.255 0.000 0.855 474 L CB 0.054 41.801 42.059 -0.519 0.000 1.114 474 L HN 0.556 nan 8.230 nan 0.000 0.485 475 H N -1.574 117.227 119.070 -0.448 0.000 2.883 475 H HA 0.310 4.829 4.556 -0.062 0.000 0.277 475 H C -0.246 174.901 175.328 -0.302 0.000 1.451 475 H CA -0.730 55.139 56.048 -0.299 0.000 1.157 475 H CB 0.815 30.537 29.762 -0.067 0.000 1.851 475 H HN 0.363 nan 8.280 nan 0.000 0.566 476 S N -0.398 115.247 115.700 -0.091 0.000 3.524 476 S HA -0.246 4.188 4.470 -0.059 0.000 0.377 476 S C -0.521 174.036 174.600 -0.071 0.000 0.949 476 S CA 0.623 58.769 58.200 -0.091 0.000 1.264 476 S CB -2.403 60.623 63.200 -0.289 0.000 0.918 476 S HN 0.490 nan 8.310 nan 0.000 0.517 477 Y N 1.670 121.978 120.300 0.013 0.000 2.335 477 Y HA 0.284 4.796 4.550 -0.063 0.000 0.348 477 Y C 1.459 177.397 175.900 0.063 0.000 1.280 477 Y CA 0.399 58.525 58.100 0.043 0.000 1.504 477 Y CB 0.341 38.825 38.460 0.039 0.000 1.366 477 Y HN 0.524 nan 8.280 nan 0.000 0.621 478 S N 0.588 116.443 115.700 0.257 0.000 2.592 478 S HA 0.191 4.626 4.470 -0.059 0.000 0.271 478 S C -2.084 172.591 174.600 0.125 0.000 1.326 478 S CA -1.150 57.140 58.200 0.150 0.000 1.024 478 S CB 1.344 64.615 63.200 0.118 0.000 0.921 478 S HN 0.400 nan 8.310 nan 0.000 0.527 479 P HA 0.009 nan 4.420 nan 0.000 0.216 479 P C 1.733 179.068 177.300 0.058 0.000 1.150 479 P CA 1.608 64.748 63.100 0.066 0.000 0.837 479 P CB -0.450 31.280 31.700 0.050 0.000 0.786 480 G N -0.082 108.751 108.800 0.054 0.000 2.440 480 G HA2 -0.291 3.633 3.960 -0.059 0.000 0.218 480 G HA3 -0.291 3.633 3.960 -0.059 0.000 0.218 480 G C 1.681 176.608 174.900 0.045 0.000 1.154 480 G CA 0.959 46.084 45.100 0.040 0.000 0.767 480 G HN 0.265 nan 8.290 nan 0.000 0.552 481 E N 0.474 120.719 120.200 0.075 0.000 2.072 481 E HA 0.006 4.320 4.350 -0.059 0.000 0.190 481 E C 2.457 179.091 176.600 0.057 0.000 0.982 481 E CA 0.560 57.012 56.400 0.087 0.000 0.803 481 E CB -0.348 29.456 29.700 0.173 0.000 0.755 481 E HN 0.488 nan 8.360 nan 0.000 0.453 482 I N 1.097 121.707 120.570 0.066 0.000 2.163 482 I HA -0.315 3.820 4.170 -0.059 0.000 0.243 482 I C 2.592 178.724 176.117 0.025 0.000 1.085 482 I CA 1.441 62.765 61.300 0.040 0.000 1.347 482 I CB -0.507 37.531 38.000 0.064 0.000 1.044 482 I HN 0.297 nan 8.210 nan 0.000 0.408 483 N N 1.120 119.838 118.700 0.029 0.000 2.069 483 N HA -0.271 4.433 4.740 -0.059 0.000 0.191 483 N C 2.151 177.665 175.510 0.006 0.000 1.031 483 N CA 1.645 54.707 53.050 0.019 0.000 0.852 483 N CB -0.040 38.459 38.487 0.021 0.000 1.018 483 N HN 0.277 nan 8.380 nan 0.000 0.423 484 R N 0.539 121.039 120.500 0.000 0.000 2.092 484 R HA -0.049 4.255 4.340 -0.059 0.000 0.231 484 R C 2.188 178.462 176.300 -0.044 0.000 1.119 484 R CA 1.024 57.111 56.100 -0.023 0.000 0.970 484 R CB -0.102 30.181 30.300 -0.029 0.000 0.864 484 R HN 0.057 nan 8.270 nan 0.000 0.440 485 V N 1.063 120.958 119.914 -0.033 0.000 2.307 485 V HA -0.181 3.903 4.120 -0.059 0.000 0.245 485 V C 2.502 178.580 176.094 -0.027 0.000 1.045 485 V CA 1.891 64.165 62.300 -0.044 0.000 1.024 485 V CB -0.717 31.099 31.823 -0.012 0.000 0.651 485 V HN 0.556 nan 8.190 nan 0.000 0.449 486 A N 0.854 123.671 122.820 -0.006 0.000 1.908 486 A HA -0.230 4.054 4.320 -0.059 0.000 0.218 486 A C 2.555 180.146 177.584 0.012 0.000 1.181 486 A CA 2.473 54.517 52.037 0.011 0.000 0.627 486 A CB -0.818 18.194 19.000 0.020 0.000 0.818 486 A HN 0.692 nan 8.150 nan 0.000 0.445 487 S N -1.058 114.644 115.700 0.005 0.000 2.383 487 S HA -0.214 4.220 4.470 -0.059 0.000 0.227 487 S C 2.051 176.653 174.600 0.004 0.000 1.026 487 S CA 1.229 59.434 58.200 0.008 0.000 0.981 487 S CB -1.488 61.715 63.200 0.004 0.000 0.818 487 S HN 0.726 nan 8.310 nan 0.000 0.472 488 C N 1.804 121.090 119.300 -0.022 0.000 2.413 488 C HA 0.069 4.494 4.460 -0.059 0.000 0.276 488 C C 2.650 177.635 174.990 -0.007 0.000 1.236 488 C CA 0.865 59.862 59.018 -0.035 0.000 1.735 488 C CB -1.726 25.953 27.740 -0.101 0.000 2.031 488 C HN 0.695 nan 8.230 nan 0.000 0.474 489 L N 0.251 121.473 121.223 -0.000 0.000 2.046 489 L HA -0.115 4.190 4.340 -0.059 0.000 0.208 489 L C 3.008 179.895 176.870 0.028 0.000 1.077 489 L CA 1.655 56.509 54.840 0.023 0.000 0.747 489 L CB -0.832 41.256 42.059 0.048 0.000 0.896 489 L HN 0.356 nan 8.230 nan 0.000 0.432 490 R N 0.307 120.830 120.500 0.039 0.000 2.096 490 R HA -0.187 4.117 4.340 -0.059 0.000 0.235 490 R C 2.337 178.707 176.300 0.117 0.000 1.127 490 R CA 1.336 57.473 56.100 0.061 0.000 0.968 490 R CB -0.246 30.090 30.300 0.059 0.000 0.861 490 R HN 0.307 nan 8.270 nan 0.000 0.440 491 K N 0.567 121.028 120.400 0.101 0.000 2.026 491 K HA -0.142 4.142 4.320 -0.059 0.000 0.208 491 K C 1.565 178.327 176.600 0.270 0.000 1.048 491 K CA 1.195 57.570 56.287 0.146 0.000 0.929 491 K CB 0.081 32.628 32.500 0.078 0.000 0.713 491 K HN 0.009 nan 8.250 nan 0.000 0.439 492 L N 0.216 121.522 121.223 0.139 0.000 2.509 492 L HA 0.198 4.502 4.340 -0.059 0.000 0.222 492 L C 0.887 177.663 176.870 -0.157 0.000 1.123 492 L CA 1.447 56.345 54.840 0.097 0.000 0.856 492 L CB -0.112 41.978 42.059 0.052 0.000 0.985 492 L HN 0.541 nan 8.230 nan 0.000 0.456 493 G N 0.170 108.780 108.800 -0.318 0.000 2.256 493 G HA2 -0.211 3.714 3.960 -0.059 0.000 0.272 493 G HA3 -0.211 3.714 3.960 -0.059 0.000 0.272 493 G C 0.080 174.854 174.900 -0.211 0.000 1.076 493 G CA 0.237 45.002 45.100 -0.558 0.000 0.882 493 G HN 0.106 nan 8.290 nan 0.000 0.497 494 V N 1.267 121.151 119.914 -0.048 0.000 2.546 494 V HA 0.441 4.525 4.120 -0.059 0.000 0.284 494 V C -1.023 175.154 176.094 0.137 0.000 1.050 494 V CA -1.428 60.929 62.300 0.095 0.000 0.981 494 V CB 1.401 33.315 31.823 0.150 0.000 0.990 494 V HN 0.278 nan 8.190 nan 0.000 0.474 495 P HA 0.199 nan 4.420 nan 0.000 0.269 495 P C -2.523 174.884 177.300 0.178 0.000 1.217 495 P CA -1.000 62.115 63.100 0.026 0.000 0.783 495 P CB -0.239 31.299 31.700 -0.271 0.000 0.898 496 P HA 0.066 nan 4.420 nan 0.000 0.279 496 P C 0.873 178.325 177.300 0.253 0.000 1.282 496 P CA -0.464 62.736 63.100 0.167 0.000 0.788 496 P CB 0.574 32.327 31.700 0.088 0.000 1.139 497 L N 0.872 122.241 121.223 0.244 0.000 2.043 497 L HA -0.178 4.126 4.340 -0.059 0.000 0.212 497 L C 2.754 179.752 176.870 0.215 0.000 1.075 497 L CA 1.967 56.968 54.840 0.268 0.000 0.752 497 L CB -1.172 40.988 42.059 0.168 0.000 0.891 497 L HN 0.355 nan 8.230 nan 0.000 0.432 498 R N -0.999 119.571 120.500 0.117 0.000 2.096 498 R HA -0.169 4.135 4.340 -0.059 0.000 0.240 498 R C 2.046 178.385 176.300 0.064 0.000 1.139 498 R CA 2.232 58.364 56.100 0.055 0.000 0.952 498 R CB -0.376 29.965 30.300 0.069 0.000 0.854 498 R HN 0.404 nan 8.270 nan 0.000 0.436 499 V N -0.620 119.312 119.914 0.030 0.000 2.307 499 V HA -0.230 3.855 4.120 -0.059 0.000 0.245 499 V C 1.853 177.883 176.094 -0.108 0.000 1.045 499 V CA 1.930 64.178 62.300 -0.086 0.000 1.024 499 V CB -0.637 30.994 31.823 -0.319 0.000 0.651 499 V HN 0.475 nan 8.190 nan 0.000 0.449 500 W N 0.187 121.575 121.300 0.146 0.000 2.363 500 W HA -0.123 4.504 4.660 -0.056 0.000 0.296 500 W C 2.738 179.424 176.519 0.277 0.000 1.212 500 W CA 1.461 58.937 57.345 0.218 0.000 1.260 500 W CB -0.289 29.315 29.460 0.240 0.000 1.131 500 W HN 0.065 nan 8.180 nan 0.000 0.530 501 R N -0.360 120.384 120.500 0.408 0.000 2.073 501 R HA -0.182 4.123 4.340 -0.059 0.000 0.234 501 R C 2.164 178.450 176.300 -0.022 0.000 1.134 501 R CA 1.778 57.997 56.100 0.199 0.000 0.952 501 R CB -0.636 29.719 30.300 0.091 0.000 0.850 501 R HN 0.212 nan 8.270 nan 0.000 0.433 502 H N 0.220 119.317 119.070 0.044 0.000 2.353 502 H HA -0.076 4.445 4.556 -0.059 0.000 0.300 502 H C 2.211 177.506 175.328 -0.055 0.000 1.090 502 H CA 1.731 57.762 56.048 -0.028 0.000 1.327 502 H CB -0.067 29.670 29.762 -0.043 0.000 1.383 502 H HN 0.254 nan 8.280 nan 0.000 0.508 503 R N 0.280 120.838 120.500 0.096 0.000 2.096 503 R HA -0.043 4.262 4.340 -0.059 0.000 0.235 503 R C 2.541 178.810 176.300 -0.051 0.000 1.127 503 R CA 1.028 57.145 56.100 0.030 0.000 0.968 503 R CB -0.179 30.161 30.300 0.066 0.000 0.861 503 R HN 0.218 nan 8.270 nan 0.000 0.440 504 A N 1.209 124.000 122.820 -0.048 0.000 1.930 504 A HA -0.153 4.131 4.320 -0.059 0.000 0.217 504 A C 2.064 179.380 177.584 -0.447 0.000 1.175 504 A CA 1.139 52.970 52.037 -0.343 0.000 0.627 504 A CB -0.288 18.534 19.000 -0.297 0.000 0.815 504 A HN 0.206 nan 8.150 nan 0.000 0.443 505 R N -0.612 119.725 120.500 -0.272 0.000 2.096 505 R HA -0.085 4.220 4.340 -0.059 0.000 0.235 505 R C 2.612 178.809 176.300 -0.172 0.000 1.127 505 R CA 1.382 57.355 56.100 -0.211 0.000 0.968 505 R CB -0.380 29.846 30.300 -0.122 0.000 0.861 505 R HN 0.551 nan 8.270 nan 0.000 0.440 506 S N 0.244 115.860 115.700 -0.140 0.000 2.345 506 S HA -0.102 4.332 4.470 -0.059 0.000 0.220 506 S C 2.037 176.548 174.600 -0.149 0.000 1.031 506 S CA 1.253 59.386 58.200 -0.112 0.000 0.996 506 S CB -0.162 62.991 63.200 -0.078 0.000 0.882 506 S HN 0.115 nan 8.310 nan 0.000 0.445 507 V N 2.510 122.284 119.914 -0.234 0.000 2.287 507 V HA -0.163 3.921 4.120 -0.059 0.000 0.248 507 V C 2.737 178.659 176.094 -0.286 0.000 1.053 507 V CA 2.331 64.464 62.300 -0.278 0.000 1.027 507 V CB -0.828 30.713 31.823 -0.470 0.000 0.646 507 V HN 0.523 nan 8.190 nan 0.000 0.447 508 R N 0.194 120.455 120.500 -0.397 0.000 2.083 508 R HA -0.204 4.101 4.340 -0.059 0.000 0.237 508 R C 2.285 178.526 176.300 -0.097 0.000 1.137 508 R CA 1.928 57.907 56.100 -0.201 0.000 0.951 508 R CB -0.517 29.671 30.300 -0.186 0.000 0.851 508 R HN 0.479 nan 8.270 nan 0.000 0.434 509 A N 0.726 123.483 122.820 -0.105 0.000 1.902 509 A HA -0.172 4.112 4.320 -0.059 0.000 0.217 509 A C 2.217 179.778 177.584 -0.039 0.000 1.181 509 A CA 1.599 53.598 52.037 -0.063 0.000 0.623 509 A CB -0.466 18.497 19.000 -0.062 0.000 0.818 509 A HN 0.321 nan 8.150 nan 0.000 0.443 510 R N -0.477 119.999 120.500 -0.041 0.000 2.073 510 R HA -0.024 4.281 4.340 -0.059 0.000 0.234 510 R C 2.062 178.371 176.300 0.015 0.000 1.134 510 R CA 1.492 57.585 56.100 -0.011 0.000 0.952 510 R CB -0.584 29.711 30.300 -0.008 0.000 0.850 510 R HN 0.569 nan 8.270 nan 0.000 0.433 511 L N -0.049 121.189 121.223 0.024 0.000 2.046 511 L HA -0.196 4.109 4.340 -0.059 0.000 0.208 511 L C 2.184 179.081 176.870 0.046 0.000 1.077 511 L CA 1.178 56.056 54.840 0.064 0.000 0.747 511 L CB -0.437 41.677 42.059 0.091 0.000 0.896 511 L HN 0.223 nan 8.230 nan 0.000 0.432 512 L N -1.060 120.176 121.223 0.021 0.000 2.083 512 L HA -0.207 4.097 4.340 -0.059 0.000 0.209 512 L C 2.626 179.505 176.870 0.014 0.000 1.083 512 L CA 1.012 55.860 54.840 0.014 0.000 0.752 512 L CB -0.436 41.620 42.059 -0.005 0.000 0.899 512 L HN 0.196 nan 8.230 nan 0.000 0.433 513 S N -0.835 114.872 115.700 0.011 0.000 2.423 513 S HA -0.160 4.274 4.470 -0.059 0.000 0.231 513 S C 1.823 176.435 174.600 0.019 0.000 1.014 513 S CA 0.910 59.116 58.200 0.011 0.000 0.965 513 S CB -0.082 63.121 63.200 0.005 0.000 0.785 513 S HN 0.484 nan 8.310 nan 0.000 0.495 514 Q N 0.413 120.232 119.800 0.031 0.000 2.435 514 Q HA 0.220 4.525 4.340 -0.059 0.000 0.207 514 Q C 1.305 177.327 176.000 0.037 0.000 0.956 514 Q CA 0.312 56.138 55.803 0.038 0.000 0.917 514 Q CB -0.077 28.693 28.738 0.054 0.000 0.997 514 Q HN 0.539 nan 8.270 nan 0.000 0.497 515 G N 0.072 108.893 108.800 0.034 0.000 2.697 515 G HA2 -0.171 3.753 3.960 -0.059 0.000 0.240 515 G HA3 -0.171 3.753 3.960 -0.059 0.000 0.240 515 G C 0.462 175.385 174.900 0.039 0.000 1.346 515 G CA -0.348 44.770 45.100 0.031 0.000 0.887 515 G HN 0.718 nan 8.290 nan 0.000 0.569 516 G N -0.866 107.953 108.800 0.032 0.000 2.614 516 G HA2 -0.281 3.643 3.960 -0.059 0.000 0.303 516 G HA3 -0.281 3.643 3.960 -0.059 0.000 0.303 516 G C 1.214 176.137 174.900 0.037 0.000 1.270 516 G CA 1.557 46.676 45.100 0.032 0.000 0.988 516 G HN 1.485 nan 8.290 nan 0.000 0.551 517 R N 0.401 120.926 120.500 0.042 0.000 2.115 517 R HA 0.111 4.416 4.340 -0.059 0.000 0.230 517 R C 3.193 179.540 176.300 0.078 0.000 1.111 517 R CA 1.717 57.846 56.100 0.048 0.000 0.976 517 R CB -0.534 29.799 30.300 0.055 0.000 0.870 517 R HN 0.646 nan 8.270 nan 0.000 0.445 518 A N 1.421 124.299 122.820 0.096 0.000 1.933 518 A HA -0.119 4.165 4.320 -0.059 0.000 0.218 518 A C 2.377 180.019 177.584 0.097 0.000 1.175 518 A CA 1.689 53.802 52.037 0.128 0.000 0.628 518 A CB -0.539 18.535 19.000 0.124 0.000 0.814 518 A HN 0.384 nan 8.150 nan 0.000 0.444 519 A N -1.016 121.845 122.820 0.069 0.000 1.930 519 A HA -0.059 4.226 4.320 -0.059 0.000 0.217 519 A C 2.284 179.908 177.584 0.066 0.000 1.175 519 A CA 2.204 54.274 52.037 0.055 0.000 0.627 519 A CB -1.215 17.810 19.000 0.041 0.000 0.815 519 A HN 0.431 nan 8.150 nan 0.000 0.443 520 T N -0.567 114.027 114.554 0.067 0.000 2.746 520 T HA -0.207 4.107 4.350 -0.059 0.000 0.267 520 T C 1.917 176.660 174.700 0.071 0.000 1.039 520 T CA 1.589 63.740 62.100 0.084 0.000 1.142 520 T CB -0.758 68.092 68.868 -0.029 0.000 0.866 520 T HN 0.581 nan 8.240 nan 0.000 0.444 521 C N 1.386 120.703 119.300 0.028 0.000 2.393 521 C HA -0.036 4.388 4.460 -0.059 0.000 0.276 521 C C 3.115 178.083 174.990 -0.036 0.000 1.215 521 C CA 0.654 59.643 59.018 -0.047 0.000 1.743 521 C CB -1.587 26.145 27.740 -0.014 0.000 2.044 521 C HN 0.742 nan 8.230 nan 0.000 0.464 522 G N 0.162 109.001 108.800 0.066 0.000 2.446 522 G HA2 -0.241 3.683 3.960 -0.059 0.000 0.217 522 G HA3 -0.241 3.683 3.960 -0.059 0.000 0.217 522 G C 1.696 176.633 174.900 0.062 0.000 1.168 522 G CA 0.948 46.127 45.100 0.133 0.000 0.771 522 G HN 0.622 nan 8.290 nan 0.000 0.551 523 K N -0.860 119.545 120.400 0.008 0.000 2.026 523 K HA -0.056 4.228 4.320 -0.059 0.000 0.208 523 K C 2.314 178.754 176.600 -0.267 0.000 1.048 523 K CA 1.385 57.607 56.287 -0.110 0.000 0.929 523 K CB -0.246 32.194 32.500 -0.099 0.000 0.713 523 K HN 0.433 nan 8.250 nan 0.000 0.439 524 Y N 0.663 120.770 120.300 -0.322 0.000 2.262 524 Y HA 0.002 4.522 4.550 -0.050 0.000 0.295 524 Y C 2.033 177.637 175.900 -0.493 0.000 1.121 524 Y CA 0.687 58.417 58.100 -0.617 0.000 1.144 524 Y CB -0.138 37.691 38.460 -1.052 0.000 1.043 524 Y HN -0.091 nan 8.280 nan 0.000 0.528 525 L N -1.813 119.229 121.223 -0.302 0.000 2.156 525 L HA -0.128 4.176 4.340 -0.059 0.000 0.208 525 L C 0.703 177.257 176.870 -0.525 0.000 1.095 525 L CA 1.281 55.856 54.840 -0.442 0.000 0.770 525 L CB -0.314 41.191 42.059 -0.923 0.000 0.914 525 L HN 0.176 nan 8.230 nan 0.000 0.439 526 F N -1.592 118.310 119.950 -0.080 0.000 2.698 526 F HA 0.182 4.680 4.527 -0.048 0.000 0.304 526 F C 1.728 177.238 175.800 -0.483 0.000 1.108 526 F CA -0.449 57.316 58.000 -0.392 0.000 1.263 526 F CB -0.801 37.981 39.000 -0.363 0.000 1.013 526 F HN 0.023 nan 8.300 nan 0.000 0.532 527 N N 1.103 119.723 118.700 -0.132 0.000 2.205 527 N HA -0.188 4.517 4.740 -0.059 0.000 0.186 527 N C 1.993 177.468 175.510 -0.059 0.000 1.015 527 N CA 1.619 54.604 53.050 -0.108 0.000 0.862 527 N CB -0.131 38.304 38.487 -0.086 0.000 0.986 527 N HN 0.583 nan 8.380 nan 0.000 0.429 528 W N 0.286 121.614 121.300 0.048 0.000 2.421 528 W HA 0.013 4.633 4.660 -0.066 0.000 0.270 528 W C 1.270 177.825 176.519 0.059 0.000 1.233 528 W CA 0.678 58.054 57.345 0.053 0.000 1.226 528 W CB -0.582 28.926 29.460 0.079 0.000 1.121 528 W HN 0.002 nan 8.180 nan 0.000 0.579 529 A N 1.307 123.771 122.820 -0.594 0.000 2.275 529 A HA 0.284 4.568 4.320 -0.059 0.000 0.212 529 A C 0.890 178.317 177.584 -0.262 0.000 1.201 529 A CA 0.690 52.368 52.037 -0.597 0.000 0.843 529 A CB -0.719 17.590 19.000 -1.152 0.000 0.873 529 A HN 0.112 nan 8.150 nan 0.000 0.492 530 V N -2.277 117.527 119.914 -0.183 0.000 2.834 530 V HA 0.413 4.497 4.120 -0.059 0.000 0.313 530 V C 1.006 177.061 176.094 -0.064 0.000 1.060 530 V CA -0.358 61.873 62.300 -0.115 0.000 0.989 530 V CB 1.542 33.298 31.823 -0.112 0.000 1.041 530 V HN 0.478 nan 8.190 nan 0.000 0.459 531 K N 1.003 121.372 120.400 -0.052 0.000 2.044 531 K HA -0.005 4.279 4.320 -0.059 0.000 0.204 531 K C 1.085 177.663 176.600 -0.038 0.000 1.049 531 K CA 1.352 57.618 56.287 -0.035 0.000 0.945 531 K CB -0.336 32.147 32.500 -0.028 0.000 0.724 531 K HN 0.690 nan 8.250 nan 0.000 0.440 532 T N 1.834 116.363 114.554 -0.042 0.000 2.891 532 T HA 0.256 4.570 4.350 -0.059 0.000 0.315 532 T C -0.806 173.862 174.700 -0.053 0.000 1.054 532 T CA -0.791 61.283 62.100 -0.043 0.000 0.958 532 T CB 0.304 69.149 68.868 -0.038 0.000 1.008 532 T HN 0.021 nan 8.240 nan 0.000 0.521 533 K N 3.346 123.714 120.400 -0.054 0.000 2.295 533 K HA 0.427 4.712 4.320 -0.059 0.000 0.270 533 K C -0.095 176.461 176.600 -0.073 0.000 1.011 533 K CA -0.480 55.768 56.287 -0.064 0.000 0.953 533 K CB 0.339 32.808 32.500 -0.052 0.000 0.956 533 K HN 0.411 nan 8.250 nan 0.000 0.477 534 L N 2.419 123.582 121.223 -0.100 0.000 2.417 534 L HA 0.145 4.450 4.340 -0.059 0.000 0.268 534 L C 0.019 176.824 176.870 -0.109 0.000 1.158 534 L CA -0.092 54.678 54.840 -0.117 0.000 0.819 534 L CB 0.280 42.231 42.059 -0.179 0.000 1.112 534 L HN 0.500 nan 8.230 nan 0.000 0.458 535 K N 2.193 122.541 120.400 -0.086 0.000 2.315 535 K HA 0.363 4.647 4.320 -0.059 0.000 0.291 535 K C -0.858 175.681 176.600 -0.102 0.000 1.074 535 K CA -0.325 55.922 56.287 -0.066 0.000 0.936 535 K CB 0.082 32.561 32.500 -0.036 0.000 1.049 535 K HN 0.123 nan 8.250 nan 0.000 0.471 536 L N 3.940 125.089 121.223 -0.124 0.000 2.361 536 L HA 0.185 4.490 4.340 -0.059 0.000 0.278 536 L C 0.417 177.295 176.870 0.014 0.000 1.113 536 L CA 0.507 55.227 54.840 -0.200 0.000 0.849 536 L CB 0.567 42.481 42.059 -0.242 0.000 1.155 536 L HN 0.965 nan 8.230 nan 0.000 0.452 537 T N 1.957 116.557 114.554 0.076 0.000 2.952 537 T HA 0.676 4.990 4.350 -0.059 0.000 0.286 537 T C -2.579 172.252 174.700 0.219 0.000 1.024 537 T CA -2.344 59.833 62.100 0.128 0.000 1.029 537 T CB 1.334 70.252 68.868 0.083 0.000 1.094 537 T HN 0.250 nan 8.240 nan 0.000 0.515 538 P HA 0.198 nan 4.420 nan 0.000 0.265 538 P C -0.517 176.825 177.300 0.070 0.000 1.193 538 P CA -0.087 63.081 63.100 0.113 0.000 0.765 538 P CB 0.054 31.794 31.700 0.067 0.000 0.823 539 I N 6.425 126.990 120.570 -0.010 0.000 2.379 539 I HA 0.083 4.217 4.170 -0.059 0.000 0.290 539 I C -1.209 174.877 176.117 -0.051 0.000 1.063 539 I CA -1.612 59.630 61.300 -0.096 0.000 1.351 539 I CB 0.841 38.679 38.000 -0.271 0.000 1.410 539 I HN 0.334 nan 8.210 nan 0.000 0.505 540 P HA -0.224 nan 4.420 nan 0.000 0.215 540 P C 1.553 178.831 177.300 -0.037 0.000 1.157 540 P CA 1.294 64.380 63.100 -0.023 0.000 0.868 540 P CB 0.214 31.906 31.700 -0.013 0.000 0.788 541 A N -0.013 122.779 122.820 -0.047 0.000 1.986 541 A HA -0.193 4.091 4.320 -0.059 0.000 0.220 541 A C 2.323 179.870 177.584 -0.062 0.000 1.171 541 A CA 2.207 54.214 52.037 -0.050 0.000 0.640 541 A CB -1.617 17.351 19.000 -0.052 0.000 0.811 541 A HN 0.209 nan 8.150 nan 0.000 0.451 542 A N -0.669 122.107 122.820 -0.073 0.000 1.892 542 A HA -0.198 4.086 4.320 -0.059 0.000 0.218 542 A C 2.450 179.989 177.584 -0.075 0.000 1.188 542 A CA 2.278 54.269 52.037 -0.078 0.000 0.631 542 A CB -1.149 17.809 19.000 -0.070 0.000 0.822 542 A HN 0.625 nan 8.150 nan 0.000 0.447 543 S N -0.788 114.878 115.700 -0.056 0.000 2.440 543 S HA -0.176 4.258 4.470 -0.059 0.000 0.238 543 S C 1.917 176.482 174.600 -0.058 0.000 1.010 543 S CA 1.531 59.701 58.200 -0.051 0.000 0.972 543 S CB -0.360 62.820 63.200 -0.034 0.000 0.774 543 S HN 0.635 nan 8.310 nan 0.000 0.501 544 R N -0.025 120.439 120.500 -0.060 0.000 2.275 544 R HA 0.263 4.567 4.340 -0.059 0.000 0.199 544 R C 0.269 176.521 176.300 -0.081 0.000 0.989 544 R CA -0.001 56.064 56.100 -0.060 0.000 1.016 544 R CB -0.063 30.208 30.300 -0.048 0.000 0.918 544 R HN 0.352 nan 8.270 nan 0.000 0.473 545 L N 2.228 123.386 121.223 -0.108 0.000 2.499 545 L HA -0.017 4.288 4.340 -0.059 0.000 0.273 545 L C 0.156 176.918 176.870 -0.180 0.000 1.195 545 L CA 0.020 54.767 54.840 -0.154 0.000 0.882 545 L CB 0.310 42.245 42.059 -0.207 0.000 1.133 545 L HN 0.024 nan 8.230 nan 0.000 0.483 546 D N 4.543 124.837 120.400 -0.177 0.000 2.393 546 D HA 0.144 4.748 4.640 -0.059 0.000 0.232 546 D C 0.061 176.193 176.300 -0.279 0.000 1.192 546 D CA -0.261 53.639 54.000 -0.166 0.000 0.882 546 D CB 1.125 41.864 40.800 -0.101 0.000 1.038 546 D HN 0.221 nan 8.370 nan 0.000 0.499 547 L N 3.019 124.033 121.223 -0.348 0.000 2.872 547 L HA 0.117 4.421 4.340 -0.059 0.000 0.245 547 L C 0.693 177.431 176.870 -0.220 0.000 1.211 547 L CA -0.151 54.314 54.840 -0.625 0.000 1.013 547 L CB -0.411 41.207 42.059 -0.734 0.000 1.326 547 L HN 0.252 nan 8.230 nan 0.000 0.525 548 S N -1.270 114.399 115.700 -0.052 0.000 2.560 548 S HA 0.467 4.902 4.470 -0.059 0.000 0.284 548 S C 1.445 176.177 174.600 0.219 0.000 1.327 548 S CA 0.161 58.407 58.200 0.077 0.000 1.055 548 S CB 1.049 64.280 63.200 0.051 0.000 0.868 548 S HN 0.608 nan 8.310 nan 0.000 0.506 549 G N 1.015 109.961 108.800 0.243 0.000 2.284 549 G HA2 -0.239 3.685 3.960 -0.059 0.000 0.247 549 G HA3 -0.239 3.685 3.960 -0.059 0.000 0.247 549 G C -0.243 174.874 174.900 0.361 0.000 1.012 549 G CA 0.028 45.308 45.100 0.300 0.000 0.618 549 G HN 0.712 nan 8.290 nan 0.000 0.521 550 W N 0.928 122.205 121.300 -0.038 0.000 2.238 550 W HA 0.666 5.314 4.660 -0.020 0.000 0.321 550 W C 0.764 177.153 176.519 -0.216 0.000 1.293 550 W CA -0.116 57.002 57.345 -0.379 0.000 1.204 550 W CB -0.607 28.494 29.460 -0.598 0.000 1.167 550 W HN 0.364 nan 8.180 nan 0.000 0.553 551 F N 1.155 121.261 119.950 0.261 0.000 2.983 551 F HA -0.274 4.202 4.527 -0.085 0.000 0.288 551 F C 0.626 176.552 175.800 0.212 0.000 0.980 551 F CA 0.267 58.425 58.000 0.263 0.000 0.965 551 F CB -1.918 37.200 39.000 0.197 0.000 0.967 551 F HN 0.150 nan 8.300 nan 0.000 0.800 552 V N -1.652 118.451 119.914 0.315 0.000 2.806 552 V HA 0.671 4.755 4.120 -0.059 0.000 0.239 552 V C 1.248 177.472 176.094 0.217 0.000 1.113 552 V CA 0.983 63.421 62.300 0.231 0.000 1.137 552 V CB 0.662 32.610 31.823 0.208 0.000 0.865 552 V HN 0.702 nan 8.190 nan 0.000 0.482 553 A N -0.771 122.136 122.820 0.145 0.000 2.610 553 A HA 0.751 5.036 4.320 -0.059 0.000 0.291 553 A C -0.300 176.953 177.584 -0.550 0.000 1.086 553 A CA 0.098 52.082 52.037 -0.089 0.000 0.677 553 A CB 0.932 19.744 19.000 -0.312 0.000 1.278 553 A HN 0.399 nan 8.150 nan 0.000 0.414 554 G N -1.206 107.000 108.800 -0.990 0.000 2.400 554 G HA2 0.540 4.465 3.960 -0.059 0.000 0.301 554 G HA3 0.540 4.465 3.960 -0.059 0.000 0.301 554 G C -0.880 173.357 174.900 -1.106 0.000 1.154 554 G CA -0.082 44.082 45.100 -1.559 0.000 0.852 554 G HN 0.628 nan 8.290 nan 0.000 0.511 555 Y N 0.593 120.682 120.300 -0.351 0.000 2.777 555 Y HA 0.296 4.808 4.550 -0.063 0.000 0.248 555 Y C 1.215 177.046 175.900 -0.115 0.000 1.127 555 Y CA -0.840 57.160 58.100 -0.166 0.000 1.149 555 Y CB 0.451 38.857 38.460 -0.091 0.000 1.230 555 Y HN 0.502 nan 8.280 nan 0.000 0.586 556 S N 0.736 116.410 115.700 -0.043 0.000 2.544 556 S HA 0.331 4.766 4.470 -0.059 0.000 0.290 556 S C 1.430 176.056 174.600 0.044 0.000 1.276 556 S CA 1.464 59.672 58.200 0.014 0.000 1.075 556 S CB 0.055 63.266 63.200 0.019 0.000 0.849 556 S HN 1.072 nan 8.310 nan 0.000 0.494 557 G N 3.467 112.296 108.800 0.049 0.000 2.184 557 G HA2 -0.227 3.697 3.960 -0.059 0.000 0.264 557 G HA3 -0.227 3.697 3.960 -0.059 0.000 0.264 557 G C 0.770 175.708 174.900 0.063 0.000 0.975 557 G CA 0.414 45.548 45.100 0.056 0.000 0.642 557 G HN 1.302 nan 8.290 nan 0.000 0.536 558 G N -0.358 108.484 108.800 0.072 0.000 3.042 558 G HA2 0.398 4.323 3.960 -0.059 0.000 0.212 558 G HA3 0.398 4.323 3.960 -0.059 0.000 0.212 558 G C 0.463 175.394 174.900 0.051 0.000 1.166 558 G CA 1.110 46.268 45.100 0.097 0.000 0.767 558 G HN 1.140 nan 8.290 nan 0.000 0.546 559 D N -0.387 120.012 120.400 -0.002 0.000 2.716 559 D HA -0.158 4.446 4.640 -0.059 0.000 0.239 559 D C -0.160 176.092 176.300 -0.080 0.000 1.125 559 D CA 0.356 54.327 54.000 -0.048 0.000 0.681 559 D CB -1.195 39.585 40.800 -0.033 0.000 1.070 559 D HN 0.114 nan 8.370 nan 0.000 0.432 560 I N 1.338 121.839 120.570 -0.115 0.000 2.404 560 I HA 0.342 4.476 4.170 -0.059 0.000 0.293 560 I C -0.166 175.807 176.117 -0.240 0.000 0.992 560 I CA -0.792 60.374 61.300 -0.223 0.000 1.149 560 I CB 1.297 39.057 38.000 -0.400 0.000 1.315 560 I HN 0.081 nan 8.210 nan 0.000 0.446 561 Y N 7.332 127.360 120.300 -0.453 0.000 2.326 561 Y HA 0.443 4.961 4.550 -0.054 0.000 0.331 561 Y C 0.120 175.590 175.900 -0.716 0.000 0.962 561 Y CA -0.091 57.641 58.100 -0.614 0.000 1.167 561 Y CB 0.312 38.440 38.460 -0.555 0.000 1.148 561 Y HN 0.671 nan 8.280 nan 0.000 0.463 562 H N 0.000 118.466 119.070 -1.007 0.000 2.539 562 H HA 0.000 4.522 4.556 -0.057 0.000 0.296 562 H CA 0.000 55.483 56.048 -0.942 0.000 1.023 562 H CB 0.000 29.398 29.762 -0.607 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496