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 1owb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTKAKLTLN GDTAVELDVL KGTLGQDVID IRTLGSKGVF TFDPGFTSTA DATA SEQUENCE SCESKITFID GDEGILLHRG FPIDQLATDS NYLEVCYILL NGEKPTQEQY DATA SEQUENCE DEFKTTVTLH TMIHEQITRL FHAFRRDSHP MAVMCGITGA LAAFYHDSLD DATA SEQUENCE VNNPRHREIA AFRLLSKMPT MAAMCYKYSI GQPFVYPRND LSYAGNFLNM DATA SEQUENCE MFSTPCEPYE VNPILERAMD RILILHADHE QNASTSTVRT AGSSGANPFA DATA SEQUENCE CIAAGIASLW GPAHGGANEA ALKMLEEISS VKHIPEFFRR AKDKNDSFRL DATA SEQUENCE MGFGHRVYKN YDPRATVMRE TCHEVLKELG TKDDLLEVAM ELENIALNDP DATA SEQUENCE YFIEKKLYPN VDFYSGIILK AMGIPSSMFT VIFAMARTVG WIAHWSEMHS DATA SEQUENCE DGMKIARPRQ LYTGYEKRDF KSDIKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 D N 1.332 121.729 120.400 -0.006 0.000 1.852 2 D HA -0.084 4.556 4.640 -0.000 0.000 0.277 2 D C 1.265 177.563 176.300 -0.004 0.000 1.056 2 D CA 2.090 56.088 54.000 -0.004 0.000 0.962 2 D CB 0.377 41.175 40.800 -0.003 0.000 1.390 2 D HN 0.461 nan 8.370 nan 0.000 0.518 3 T N -0.024 114.529 114.554 -0.003 0.000 3.251 3 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 3 T C 0.535 175.234 174.700 -0.002 0.000 0.998 3 T CA -0.254 61.845 62.100 -0.002 0.000 0.905 3 T CB -0.335 68.533 68.868 -0.001 0.000 1.067 3 T HN 0.089 nan 8.240 nan 0.000 0.569 4 K N 0.700 121.098 120.400 -0.004 0.000 2.743 4 K HA 0.223 4.543 4.320 -0.000 0.000 0.219 4 K C 1.422 178.019 176.600 -0.005 0.000 1.003 4 K CA 0.163 56.448 56.287 -0.004 0.000 1.156 4 K CB 0.089 32.585 32.500 -0.007 0.000 0.932 4 K HN 0.343 nan 8.250 nan 0.000 0.490 5 A N 1.409 124.227 122.820 -0.004 0.000 2.026 5 A HA 0.060 4.380 4.320 -0.000 0.000 0.201 5 A C 0.249 177.831 177.584 -0.004 0.000 1.318 5 A CA 0.304 52.338 52.037 -0.005 0.000 0.857 5 A CB 0.425 19.422 19.000 -0.005 0.000 0.939 5 A HN 0.313 nan 8.150 nan 0.000 0.476 6 K N -1.054 119.345 120.400 -0.002 0.000 2.685 6 K HA 0.572 4.892 4.320 -0.000 0.000 0.290 6 K C -1.570 175.030 176.600 -0.001 0.000 1.018 6 K CA -0.809 55.477 56.287 -0.002 0.000 0.860 6 K CB 0.805 33.303 32.500 -0.003 0.000 1.498 6 K HN 0.518 nan 8.250 nan 0.000 0.390 7 L N -2.552 118.671 121.223 -0.000 0.000 2.801 7 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 7 L C -1.259 175.611 176.870 -0.000 0.000 1.086 7 L CA -0.398 54.442 54.840 0.001 0.000 0.920 7 L CB 1.372 43.432 42.059 0.003 0.000 1.529 7 L HN 0.923 nan 8.230 nan 0.000 0.399 8 T N -0.671 113.883 114.554 -0.000 0.000 2.886 8 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 8 T C -1.121 173.578 174.700 -0.002 0.000 1.012 8 T CA -0.470 61.629 62.100 -0.002 0.000 0.982 8 T CB 1.550 70.415 68.868 -0.004 0.000 1.018 8 T HN 0.954 nan 8.240 nan 0.000 0.451 9 L N 2.523 123.743 121.223 -0.004 0.000 2.282 9 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 9 L C -0.503 176.362 176.870 -0.009 0.000 1.033 9 L CA -0.443 54.394 54.840 -0.004 0.000 0.807 9 L CB 1.277 43.332 42.059 -0.006 0.000 1.209 9 L HN 0.892 nan 8.230 nan 0.000 0.423 10 N N 3.075 121.770 118.700 -0.007 0.000 2.564 10 N HA 0.550 5.290 4.740 -0.000 0.000 0.248 10 N C 0.352 175.855 175.510 -0.011 0.000 0.986 10 N CA 0.277 53.321 53.050 -0.009 0.000 0.921 10 N CB 1.472 39.955 38.487 -0.006 0.000 1.136 10 N HN 0.747 nan 8.380 nan 0.000 0.509 11 G N 1.668 110.458 108.800 -0.017 0.000 2.765 11 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 11 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 11 G C 0.555 175.444 174.900 -0.018 0.000 1.271 11 G CA 0.290 45.378 45.100 -0.019 0.000 0.865 11 G HN 0.572 nan 8.290 nan 0.000 0.604 12 D N -1.040 119.347 120.400 -0.021 0.000 2.449 12 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 12 D C 0.246 176.536 176.300 -0.017 0.000 1.121 12 D CA 0.741 54.730 54.000 -0.017 0.000 0.830 12 D CB 0.715 41.503 40.800 -0.019 0.000 1.280 12 D HN 0.364 nan 8.370 nan 0.000 0.522 13 T N -1.178 113.364 114.554 -0.019 0.000 2.921 13 T HA 0.708 5.058 4.350 -0.000 0.000 0.297 13 T C -0.116 174.574 174.700 -0.018 0.000 1.013 13 T CA -0.698 61.392 62.100 -0.018 0.000 0.990 13 T CB 1.737 70.593 68.868 -0.020 0.000 1.023 13 T HN 0.081 nan 8.240 nan 0.000 0.447 14 A N 3.307 126.119 122.820 -0.014 0.000 2.897 14 A HA 0.510 4.830 4.320 -0.000 0.000 0.287 14 A C 0.461 178.037 177.584 -0.013 0.000 1.748 14 A CA -0.453 51.577 52.037 -0.012 0.000 1.397 14 A CB -1.028 17.966 19.000 -0.009 0.000 1.049 14 A HN 0.862 nan 8.150 nan 0.000 0.592 15 V N 3.137 123.041 119.914 -0.016 0.000 2.488 15 V HA 0.088 4.208 4.120 -0.000 0.000 0.277 15 V C 0.775 176.862 176.094 -0.012 0.000 1.046 15 V CA -0.279 62.010 62.300 -0.017 0.000 0.986 15 V CB 1.015 32.823 31.823 -0.025 0.000 0.989 15 V HN 0.895 nan 8.190 nan 0.000 0.475 16 E N 4.917 125.110 120.200 -0.010 0.000 2.331 16 E HA 0.503 4.853 4.350 -0.000 0.000 0.272 16 E C -1.334 175.262 176.600 -0.006 0.000 1.036 16 E CA -0.523 55.873 56.400 -0.007 0.000 0.864 16 E CB 0.957 30.653 29.700 -0.007 0.000 1.035 16 E HN 0.569 nan 8.360 nan 0.000 0.408 17 L N 4.130 125.351 121.223 -0.004 0.000 2.406 17 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 17 L C -0.560 176.310 176.870 -0.000 0.000 0.980 17 L CA -1.000 53.840 54.840 -0.001 0.000 0.831 17 L CB 1.908 43.968 42.059 0.001 0.000 1.253 17 L HN 0.479 nan 8.230 nan 0.000 0.406 18 D N 2.561 122.960 120.400 -0.001 0.000 2.458 18 D HA 0.083 4.723 4.640 -0.000 0.000 0.243 18 D C -0.193 176.108 176.300 0.001 0.000 1.146 18 D CA 0.185 54.185 54.000 -0.001 0.000 0.877 18 D CB 2.225 43.023 40.800 -0.002 0.000 1.176 18 D HN 0.050 nan 8.370 nan 0.000 0.461 19 V N 4.675 124.589 119.914 0.000 0.000 2.408 19 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 19 V C 0.632 176.726 176.094 -0.001 0.000 1.047 19 V CA -0.491 61.810 62.300 0.002 0.000 0.937 19 V CB 0.666 32.490 31.823 0.002 0.000 0.999 19 V HN 0.268 nan 8.190 nan 0.000 0.472 20 L N 6.928 128.152 121.223 0.000 0.000 2.292 20 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 20 L C 0.411 177.279 176.870 -0.003 0.000 1.065 20 L CA -0.681 54.157 54.840 -0.003 0.000 0.806 20 L CB 1.168 43.226 42.059 -0.002 0.000 1.175 20 L HN 0.586 nan 8.230 nan 0.000 0.431 21 K N 2.212 122.606 120.400 -0.009 0.000 2.118 21 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 21 K C -0.241 176.347 176.600 -0.019 0.000 0.961 21 K CA -0.518 55.761 56.287 -0.013 0.000 0.876 21 K CB 2.005 34.494 32.500 -0.017 0.000 1.077 21 K HN 0.577 nan 8.250 nan 0.000 0.440 22 G N -0.582 108.203 108.800 -0.024 0.000 2.597 22 G HA2 0.346 4.306 3.960 -0.000 0.000 0.317 22 G HA3 0.346 4.306 3.960 -0.000 0.000 0.317 22 G C 0.542 175.397 174.900 -0.074 0.000 1.230 22 G CA -0.370 44.707 45.100 -0.039 0.000 0.996 22 G HN 0.659 nan 8.290 nan 0.000 0.490 23 T N -2.222 112.266 114.554 -0.110 0.000 3.043 23 T HA 0.316 4.666 4.350 -0.000 0.000 0.263 23 T C 0.714 175.277 174.700 -0.229 0.000 1.094 23 T CA 0.526 62.538 62.100 -0.146 0.000 1.127 23 T CB -0.207 68.573 68.868 -0.146 0.000 0.905 23 T HN 0.208 nan 8.240 nan 0.000 0.490 24 L N -0.645 120.388 121.223 -0.317 0.000 2.540 24 L HA 0.609 4.949 4.340 -0.000 0.000 0.256 24 L C 0.658 177.352 176.870 -0.294 0.000 1.001 24 L CA -0.492 54.033 54.840 -0.525 0.000 0.843 24 L CB 1.809 43.100 42.059 -1.279 0.000 1.436 24 L HN 0.433 nan 8.230 nan 0.000 0.410 25 G N 1.333 110.107 108.800 -0.044 0.000 2.593 25 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 25 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 25 G C -0.719 174.251 174.900 0.116 0.000 1.312 25 G CA -0.279 44.980 45.100 0.267 0.000 0.896 25 G HN 0.561 nan 8.290 nan 0.000 0.574 26 Q N 0.442 120.312 119.800 0.116 0.000 2.368 26 Q HA 0.533 4.873 4.340 -0.000 0.000 0.237 26 Q C 0.048 176.073 176.000 0.042 0.000 0.987 26 Q CA -0.053 55.788 55.803 0.063 0.000 0.896 26 Q CB 0.683 29.453 28.738 0.053 0.000 1.241 26 Q HN 0.563 nan 8.270 nan 0.000 0.485 27 D N -0.312 120.104 120.400 0.027 0.000 2.340 27 D HA 0.464 5.104 4.640 -0.000 0.000 0.251 27 D C -0.990 175.321 176.300 0.019 0.000 1.080 27 D CA -0.318 53.692 54.000 0.017 0.000 0.971 27 D CB 1.250 42.055 40.800 0.010 0.000 1.137 27 D HN 0.297 nan 8.370 nan 0.000 0.475 28 V N -1.525 118.398 119.914 0.015 0.000 2.789 28 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 28 V C -0.553 175.549 176.094 0.013 0.000 1.073 28 V CA -1.023 61.287 62.300 0.017 0.000 0.921 28 V CB 1.639 33.472 31.823 0.017 0.000 1.009 28 V HN 0.246 nan 8.190 nan 0.000 0.426 29 I N 3.279 123.859 120.570 0.017 0.000 2.301 29 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 29 I C 0.388 176.515 176.117 0.016 0.000 1.046 29 I CA 0.210 61.519 61.300 0.015 0.000 1.282 29 I CB 0.697 38.707 38.000 0.017 0.000 1.409 29 I HN 0.738 nan 8.210 nan 0.000 0.484 30 D N 7.443 127.850 120.400 0.011 0.000 2.346 30 D HA 0.020 4.660 4.640 -0.000 0.000 0.267 30 D C 0.900 177.209 176.300 0.014 0.000 1.320 30 D CA 0.201 54.208 54.000 0.011 0.000 0.951 30 D CB 0.494 41.297 40.800 0.005 0.000 1.079 30 D HN 0.564 nan 8.370 nan 0.000 0.509 31 I N 0.569 121.153 120.570 0.023 0.000 3.941 31 I HA 0.228 4.398 4.170 -0.000 0.000 0.335 31 I C 1.343 177.483 176.117 0.038 0.000 1.402 31 I CA -0.611 60.707 61.300 0.030 0.000 1.112 31 I CB 0.220 38.247 38.000 0.044 0.000 1.043 31 I HN -0.035 nan 8.210 nan 0.000 0.395 32 R N 1.346 121.865 120.500 0.031 0.000 2.303 32 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 32 R C 1.889 178.211 176.300 0.037 0.000 1.114 32 R CA 1.870 57.992 56.100 0.036 0.000 1.007 32 R CB -0.570 29.742 30.300 0.020 0.000 0.861 32 R HN 0.651 nan 8.270 nan 0.000 0.471 33 T N -2.314 112.254 114.554 0.023 0.000 3.037 33 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 33 T C 1.749 176.447 174.700 -0.002 0.000 1.079 33 T CA -0.068 62.040 62.100 0.013 0.000 1.067 33 T CB 0.022 68.891 68.868 0.001 0.000 0.948 33 T HN 0.060 nan 8.240 nan 0.000 0.496 34 L N 1.325 122.543 121.223 -0.009 0.000 2.081 34 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 34 L C 3.019 179.798 176.870 -0.151 0.000 1.080 34 L CA 1.537 56.335 54.840 -0.070 0.000 0.754 34 L CB -1.152 40.875 42.059 -0.054 0.000 0.893 34 L HN 0.485 nan 8.230 nan 0.000 0.433 35 G N 0.149 108.951 108.800 0.003 0.000 2.491 35 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 35 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 35 G C 1.762 176.693 174.900 0.052 0.000 1.180 35 G CA 1.235 46.440 45.100 0.175 0.000 0.774 35 G HN 0.533 nan 8.290 nan 0.000 0.562 36 S N 0.650 116.376 115.700 0.043 0.000 2.400 36 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 36 S C 1.940 176.520 174.600 -0.034 0.000 1.025 36 S CA 1.555 59.770 58.200 0.025 0.000 0.993 36 S CB -0.236 62.977 63.200 0.021 0.000 0.808 36 S HN 0.490 nan 8.310 nan 0.000 0.478 37 K N 1.011 121.355 120.400 -0.093 0.000 2.487 37 K HA 0.258 4.578 4.320 -0.000 0.000 0.192 37 K C 1.195 177.684 176.600 -0.186 0.000 1.027 37 K CA 0.342 56.561 56.287 -0.113 0.000 1.054 37 K CB -0.371 32.065 32.500 -0.106 0.000 0.824 37 K HN 0.569 nan 8.250 nan 0.000 0.510 38 G N 1.177 109.798 108.800 -0.298 0.000 2.143 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 38 G C -0.060 174.410 174.900 -0.718 0.000 0.991 38 G CA 0.013 44.864 45.100 -0.416 0.000 0.689 38 G HN 0.140 nan 8.290 nan 0.000 0.522 39 V N 0.425 119.837 119.914 -0.836 0.000 2.384 39 V HA 0.788 4.908 4.120 -0.000 0.000 0.287 39 V C -0.128 175.507 176.094 -0.765 0.000 1.020 39 V CA -0.626 61.309 62.300 -0.608 0.000 0.850 39 V CB 1.013 32.673 31.823 -0.272 0.000 0.987 39 V HN 0.266 nan 8.190 nan 0.000 0.436 40 F N 1.735 121.713 119.950 0.046 0.000 2.576 40 F HA 0.653 5.180 4.527 -0.000 0.000 0.313 40 F C 0.730 176.581 175.800 0.086 0.000 1.078 40 F CA -0.855 57.184 58.000 0.066 0.000 0.921 40 F CB 2.278 41.323 39.000 0.075 0.000 1.232 40 F HN 0.540 nan 8.300 nan 0.000 0.459 41 T N -1.258 113.472 114.554 0.293 0.000 2.810 41 T HA 0.569 4.919 4.350 -0.000 0.000 0.277 41 T C -1.077 173.806 174.700 0.305 0.000 0.973 41 T CA -0.485 61.754 62.100 0.232 0.000 0.949 41 T CB 1.567 70.537 68.868 0.170 0.000 1.075 41 T HN 0.509 nan 8.240 nan 0.000 0.537 42 F N 0.716 120.707 119.950 0.068 0.000 2.579 42 F HA 0.487 5.014 4.527 0.000 0.000 0.325 42 F C -1.270 174.528 175.800 -0.003 0.000 1.162 42 F CA -0.712 57.304 58.000 0.027 0.000 0.946 42 F CB 1.630 40.640 39.000 0.017 0.000 1.211 42 F HN 0.680 nan 8.300 nan 0.000 0.447 43 D N 7.498 127.608 120.400 -0.483 0.000 2.823 43 D HA 0.302 4.942 4.640 -0.000 0.000 0.255 43 D C -2.802 173.101 176.300 -0.662 0.000 1.257 43 D CA -1.481 52.258 54.000 -0.435 0.000 0.803 43 D CB 1.134 41.858 40.800 -0.127 0.000 1.384 43 D HN 0.102 nan 8.370 nan 0.000 0.541 44 P HA 0.336 nan 4.420 nan 0.000 0.266 44 P C 0.964 177.961 177.300 -0.506 0.000 1.215 44 P CA 0.569 63.268 63.100 -0.670 0.000 0.763 44 P CB 1.052 32.430 31.700 -0.536 0.000 0.806 45 G N 2.836 111.280 108.800 -0.595 0.000 2.232 45 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 45 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 45 G C 0.560 175.375 174.900 -0.142 0.000 0.996 45 G CA -0.163 44.756 45.100 -0.303 0.000 0.626 45 G HN 0.462 nan 8.290 nan 0.000 0.509 46 F N 0.119 120.015 119.950 -0.090 0.000 3.093 46 F HA -0.250 4.277 4.527 -0.000 0.000 0.287 46 F C 1.641 177.411 175.800 -0.051 0.000 0.882 46 F CA 1.013 58.974 58.000 -0.066 0.000 1.063 46 F CB -2.244 36.727 39.000 -0.049 0.000 1.097 46 F HN 0.244 nan 8.300 nan 0.000 0.604 47 T N -2.482 112.106 114.554 0.057 0.000 3.160 47 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 47 T C 1.335 176.055 174.700 0.032 0.000 1.147 47 T CA 1.313 63.431 62.100 0.031 0.000 1.064 47 T CB 0.035 68.898 68.868 -0.009 0.000 0.949 47 T HN 0.424 nan 8.240 nan 0.000 0.526 48 S N 0.169 115.901 115.700 0.052 0.000 2.893 48 S HA 0.152 4.622 4.470 -0.000 0.000 0.258 48 S C 0.271 174.912 174.600 0.068 0.000 1.034 48 S CA -0.431 57.797 58.200 0.047 0.000 1.167 48 S CB 0.950 64.171 63.200 0.035 0.000 1.137 48 S HN 0.297 nan 8.310 nan 0.000 0.650 49 T N 2.925 117.543 114.554 0.106 0.000 2.772 49 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 49 T C -0.104 174.619 174.700 0.038 0.000 0.994 49 T CA -0.364 61.798 62.100 0.104 0.000 0.951 49 T CB 1.423 70.424 68.868 0.221 0.000 0.933 49 T HN 0.234 nan 8.240 nan 0.000 0.447 50 A N 2.768 125.597 122.820 0.014 0.000 2.410 50 A HA 0.392 4.712 4.320 -0.000 0.000 0.292 50 A C 1.579 179.132 177.584 -0.052 0.000 1.232 50 A CA -0.498 51.533 52.037 -0.009 0.000 0.893 50 A CB -0.188 18.815 19.000 0.005 0.000 1.131 50 A HN 0.929 nan 8.150 nan 0.000 0.530 51 S N 1.164 116.803 115.700 -0.101 0.000 2.507 51 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 51 S C 0.809 175.346 174.600 -0.105 0.000 0.988 51 S CA 0.591 58.687 58.200 -0.174 0.000 0.944 51 S CB -1.491 61.562 63.200 -0.245 0.000 0.762 51 S HN 1.783 nan 8.310 nan 0.000 0.526 52 C N -1.392 117.876 119.300 -0.053 0.000 3.233 52 C HA 0.690 5.150 4.460 -0.000 0.000 0.358 52 C C -1.389 173.596 174.990 -0.008 0.000 1.461 52 C CA -1.197 57.802 59.018 -0.031 0.000 1.180 52 C CB 0.924 28.653 27.740 -0.019 0.000 1.604 52 C HN 0.443 nan 8.230 nan 0.000 0.437 53 E N 1.082 121.278 120.200 -0.006 0.000 2.158 53 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 53 E C -0.918 175.687 176.600 0.008 0.000 0.911 53 E CA 0.203 56.604 56.400 0.000 0.000 0.767 53 E CB 1.625 31.318 29.700 -0.011 0.000 1.120 53 E HN 0.804 nan 8.360 nan 0.000 0.405 54 S N 3.257 118.972 115.700 0.025 0.000 2.570 54 S HA 0.447 4.917 4.470 -0.000 0.000 0.286 54 S C -0.223 174.388 174.600 0.019 0.000 1.099 54 S CA -0.589 57.628 58.200 0.029 0.000 0.913 54 S CB 1.274 64.523 63.200 0.081 0.000 1.085 54 S HN 0.605 nan 8.310 nan 0.000 0.480 55 K N 2.391 122.785 120.400 -0.009 0.000 2.477 55 K HA 0.358 4.678 4.320 -0.000 0.000 0.208 55 K C 1.063 177.650 176.600 -0.020 0.000 1.117 55 K CA 0.087 56.362 56.287 -0.020 0.000 1.039 55 K CB 0.268 32.740 32.500 -0.047 0.000 0.937 55 K HN 0.519 nan 8.250 nan 0.000 0.570 56 I N 0.697 121.247 120.570 -0.033 0.000 2.162 56 I HA -0.096 4.074 4.170 -0.000 0.000 0.238 56 I C 0.597 176.766 176.117 0.087 0.000 1.076 56 I CA 1.078 62.349 61.300 -0.048 0.000 1.353 56 I CB 0.056 37.912 38.000 -0.240 0.000 1.063 56 I HN -0.082 nan 8.210 nan 0.000 0.408 57 T N 0.570 115.222 114.554 0.164 0.000 2.893 57 T HA 0.469 4.819 4.350 -0.000 0.000 0.293 57 T C -1.263 173.576 174.700 0.232 0.000 1.027 57 T CA -0.306 61.953 62.100 0.264 0.000 0.988 57 T CB 2.401 71.482 68.868 0.354 0.000 1.043 57 T HN 0.018 nan 8.240 nan 0.000 0.461 58 F N 2.883 122.867 119.950 0.056 0.000 2.540 58 F HA 0.796 5.323 4.527 -0.000 0.000 0.317 58 F C -1.566 174.239 175.800 0.008 0.000 1.104 58 F CA -0.996 57.014 58.000 0.017 0.000 0.913 58 F CB 0.981 39.980 39.000 -0.002 0.000 1.170 58 F HN 0.442 nan 8.300 nan 0.000 0.450 59 I N 4.954 124.826 120.570 -1.164 0.000 2.533 59 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 59 I C -1.539 173.982 176.117 -0.993 0.000 1.056 59 I CA -0.684 60.127 61.300 -0.816 0.000 1.057 59 I CB 2.030 39.752 38.000 -0.465 0.000 1.240 59 I HN 0.468 nan 8.210 nan 0.000 0.423 60 D N 4.748 124.836 120.400 -0.520 0.000 2.462 60 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 60 D C 1.046 177.284 176.300 -0.103 0.000 1.117 60 D CA -0.258 53.604 54.000 -0.231 0.000 0.900 60 D CB 1.729 42.535 40.800 0.010 0.000 1.039 60 D HN 0.746 nan 8.370 nan 0.000 0.516 61 G N 2.733 111.435 108.800 -0.162 0.000 2.469 61 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 61 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 61 G C 1.136 176.026 174.900 -0.018 0.000 1.150 61 G CA 0.617 45.633 45.100 -0.140 0.000 0.763 61 G HN 0.417 nan 8.290 nan 0.000 0.561 62 D N 0.505 120.886 120.400 -0.032 0.000 2.123 62 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 62 D C 2.007 178.286 176.300 -0.035 0.000 0.976 62 D CA 0.829 54.817 54.000 -0.021 0.000 0.831 62 D CB -0.153 40.645 40.800 -0.002 0.000 0.974 62 D HN 0.217 nan 8.370 nan 0.000 0.469 63 E N -0.149 120.045 120.200 -0.011 0.000 2.445 63 E HA 0.243 4.593 4.350 -0.000 0.000 0.189 63 E C 0.763 177.349 176.600 -0.024 0.000 1.069 63 E CA -0.028 56.379 56.400 0.013 0.000 0.871 63 E CB -0.124 29.609 29.700 0.054 0.000 0.991 63 E HN 0.242 nan 8.360 nan 0.000 0.481 64 G N 1.334 110.048 108.800 -0.144 0.000 2.366 64 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 64 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 64 G C -0.000 174.844 174.900 -0.093 0.000 1.020 64 G CA 0.092 45.012 45.100 -0.300 0.000 1.026 64 G HN 0.179 nan 8.290 nan 0.000 0.512 65 I N -0.074 120.507 120.570 0.018 0.000 2.359 65 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 65 I C -0.025 176.109 176.117 0.028 0.000 0.987 65 I CA -1.130 60.193 61.300 0.039 0.000 1.225 65 I CB 1.541 39.606 38.000 0.108 0.000 1.366 65 I HN 0.142 nan 8.210 nan 0.000 0.466 66 L N 8.418 129.643 121.223 0.004 0.000 2.491 66 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 66 L C -1.462 175.353 176.870 -0.091 0.000 0.971 66 L CA -0.152 54.665 54.840 -0.038 0.000 0.857 66 L CB 1.309 43.345 42.059 -0.037 0.000 1.226 66 L HN 0.374 nan 8.230 nan 0.000 0.408 67 L N 4.617 125.816 121.223 -0.041 0.000 2.346 67 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 67 L C -0.879 175.988 176.870 -0.004 0.000 1.006 67 L CA -0.855 53.983 54.840 -0.003 0.000 0.817 67 L CB 1.803 43.940 42.059 0.129 0.000 1.272 67 L HN 0.487 nan 8.230 nan 0.000 0.421 68 H N 5.023 124.166 119.070 0.121 0.000 2.685 68 H HA 0.379 4.935 4.556 -0.000 0.000 0.307 68 H C -0.201 175.160 175.328 0.056 0.000 1.017 68 H CA -0.599 55.509 56.048 0.101 0.000 1.237 68 H CB 1.225 31.061 29.762 0.122 0.000 1.409 68 H HN 0.441 nan 8.280 nan 0.000 0.488 69 R N 2.067 122.622 120.500 0.091 0.000 3.651 69 R HA -0.204 4.136 4.340 -0.000 0.000 0.292 69 R C 1.152 177.240 176.300 -0.353 0.000 1.161 69 R CA 0.890 56.928 56.100 -0.103 0.000 0.787 69 R CB -2.197 28.061 30.300 -0.070 0.000 1.249 69 R HN 1.147 nan 8.270 nan 0.000 0.476 70 G N -1.085 107.597 108.800 -0.196 0.000 2.320 70 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.242 70 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.242 70 G C 0.322 175.122 174.900 -0.167 0.000 1.033 70 G CA 0.252 45.208 45.100 -0.241 0.000 0.620 70 G HN 0.317 nan 8.290 nan 0.000 0.517 71 F N 2.909 122.888 119.950 0.048 0.000 2.504 71 F HA 0.432 4.959 4.527 0.000 0.000 0.369 71 F C -1.514 174.299 175.800 0.021 0.000 1.082 71 F CA -1.847 56.175 58.000 0.036 0.000 1.216 71 F CB 0.766 39.793 39.000 0.045 0.000 1.108 71 F HN -0.080 nan 8.300 nan 0.000 0.554 72 P HA -0.041 nan 4.420 nan 0.000 0.268 72 P C 0.692 178.025 177.300 0.056 0.000 1.205 72 P CA -0.033 63.120 63.100 0.087 0.000 0.771 72 P CB 0.752 32.495 31.700 0.072 0.000 0.858 73 I N 2.836 123.395 120.570 -0.018 0.000 2.286 73 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 73 I C 1.408 177.523 176.117 -0.003 0.000 1.115 73 I CA 1.822 63.104 61.300 -0.030 0.000 1.392 73 I CB -0.704 37.235 38.000 -0.101 0.000 1.065 73 I HN 0.339 nan 8.210 nan 0.000 0.418 74 D N -0.406 119.987 120.400 -0.011 0.000 2.123 74 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 74 D C 2.184 178.481 176.300 -0.006 0.000 0.992 74 D CA 1.292 55.283 54.000 -0.014 0.000 0.833 74 D CB 0.012 40.801 40.800 -0.019 0.000 0.954 74 D HN 0.497 nan 8.370 nan 0.000 0.455 75 Q N -0.511 119.291 119.800 0.004 0.000 2.172 75 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 75 Q C 2.181 178.169 176.000 -0.020 0.000 0.964 75 Q CA 0.537 56.334 55.803 -0.010 0.000 0.855 75 Q CB 0.177 28.913 28.738 -0.005 0.000 0.918 75 Q HN 0.384 nan 8.270 nan 0.000 0.444 76 L N -0.163 121.064 121.223 0.007 0.000 2.095 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 76 L C 2.434 179.321 176.870 0.028 0.000 1.080 76 L CA 0.771 55.621 54.840 0.016 0.000 0.759 76 L CB -0.505 41.603 42.059 0.083 0.000 0.914 76 L HN 0.162 nan 8.230 nan 0.000 0.439 77 A N 0.141 122.981 122.820 0.032 0.000 2.015 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 77 A C 2.358 179.953 177.584 0.019 0.000 1.163 77 A CA 2.098 54.155 52.037 0.033 0.000 0.646 77 A CB -0.642 18.368 19.000 0.016 0.000 0.806 77 A HN 0.536 nan 8.150 nan 0.000 0.448 78 T N -3.525 111.030 114.554 0.002 0.000 3.004 78 T HA 0.015 4.365 4.350 -0.000 0.000 0.243 78 T C 1.273 175.965 174.700 -0.013 0.000 1.020 78 T CA 1.094 63.190 62.100 -0.006 0.000 1.145 78 T CB -0.225 68.634 68.868 -0.015 0.000 0.876 78 T HN 0.231 nan 8.240 nan 0.000 0.449 79 D N 1.605 121.989 120.400 -0.028 0.000 2.201 79 D HA 0.218 4.858 4.640 -0.000 0.000 0.209 79 D C 1.358 177.624 176.300 -0.056 0.000 0.961 79 D CA 0.577 54.548 54.000 -0.048 0.000 0.861 79 D CB -0.328 40.429 40.800 -0.072 0.000 0.997 79 D HN 0.435 nan 8.370 nan 0.000 0.486 80 S N 0.240 115.908 115.700 -0.053 0.000 2.655 80 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 80 S C -0.046 174.558 174.600 0.006 0.000 1.240 80 S CA -0.774 57.394 58.200 -0.053 0.000 0.986 80 S CB 0.511 63.674 63.200 -0.061 0.000 0.985 80 S HN 0.253 nan 8.310 nan 0.000 0.562 81 N N 0.534 119.249 118.700 0.025 0.000 2.457 81 N HA 0.188 4.928 4.740 -0.000 0.000 0.290 81 N C 0.304 175.906 175.510 0.153 0.000 1.232 81 N CA -0.724 52.389 53.050 0.105 0.000 0.852 81 N CB -0.173 38.386 38.487 0.120 0.000 1.313 81 N HN 0.634 nan 8.380 nan 0.000 0.522 82 Y N 0.425 120.767 120.300 0.069 0.000 2.081 82 Y HA -0.134 4.416 4.550 -0.000 0.000 0.280 82 Y C 1.929 177.848 175.900 0.032 0.000 1.163 82 Y CA 1.675 59.791 58.100 0.026 0.000 1.135 82 Y CB -0.413 38.035 38.460 -0.019 0.000 0.970 82 Y HN 0.500 nan 8.280 nan 0.000 0.498 83 L N 0.713 121.941 121.223 0.010 0.000 2.127 83 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 83 L C 2.497 179.555 176.870 0.313 0.000 1.089 83 L CA 2.235 57.125 54.840 0.083 0.000 0.757 83 L CB -0.859 41.305 42.059 0.175 0.000 0.899 83 L HN 0.443 nan 8.230 nan 0.000 0.434 84 E N -1.202 119.181 120.200 0.306 0.000 2.072 84 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 84 E C 2.147 178.798 176.600 0.084 0.000 0.985 84 E CA 1.214 57.751 56.400 0.228 0.000 0.801 84 E CB 0.069 29.778 29.700 0.016 0.000 0.750 84 E HN 0.285 nan 8.360 nan 0.000 0.452 85 V N 0.583 120.494 119.914 -0.005 0.000 2.407 85 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 85 V C 2.514 178.531 176.094 -0.128 0.000 1.055 85 V CA 1.581 63.852 62.300 -0.048 0.000 1.049 85 V CB -0.508 31.287 31.823 -0.047 0.000 0.662 85 V HN 0.557 nan 8.190 nan 0.000 0.455 86 C N -1.020 118.140 119.300 -0.234 0.000 2.413 86 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 86 C C 2.619 177.490 174.990 -0.198 0.000 1.228 86 C CA 1.456 60.343 59.018 -0.218 0.000 1.731 86 C CB -0.996 26.670 27.740 -0.123 0.000 2.042 86 C HN 0.690 nan 8.230 nan 0.000 0.468 87 Y N 1.420 121.489 120.300 -0.386 0.000 2.128 87 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 87 Y C 2.185 177.907 175.900 -0.295 0.000 1.154 87 Y CA 1.634 59.346 58.100 -0.647 0.000 1.149 87 Y CB -0.438 37.619 38.460 -0.671 0.000 0.976 87 Y HN 0.306 nan 8.280 nan 0.000 0.505 88 I N -0.409 120.193 120.570 0.053 0.000 2.127 88 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 88 I C 2.350 178.448 176.117 -0.030 0.000 1.075 88 I CA 1.645 63.004 61.300 0.097 0.000 1.334 88 I CB -0.597 37.514 38.000 0.185 0.000 1.040 88 I HN 0.235 nan 8.210 nan 0.000 0.405 89 L N 0.050 121.220 121.223 -0.088 0.000 2.046 89 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 89 L C 2.503 179.267 176.870 -0.177 0.000 1.077 89 L CA 1.347 56.109 54.840 -0.130 0.000 0.747 89 L CB -0.458 41.497 42.059 -0.173 0.000 0.896 89 L HN 0.279 nan 8.230 nan 0.000 0.432 90 L N -0.685 120.391 121.223 -0.245 0.000 2.109 90 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 90 L C 1.410 178.081 176.870 -0.331 0.000 1.086 90 L CA 1.363 56.033 54.840 -0.282 0.000 0.760 90 L CB -0.294 41.563 42.059 -0.335 0.000 0.910 90 L HN 0.342 nan 8.230 nan 0.000 0.437 91 N N -1.104 117.323 118.700 -0.454 0.000 2.205 91 N HA 0.153 4.893 4.740 -0.000 0.000 0.201 91 N C 1.041 176.440 175.510 -0.184 0.000 1.128 91 N CA 0.635 53.441 53.050 -0.406 0.000 0.867 91 N CB 1.142 39.153 38.487 -0.795 0.000 0.996 91 N HN 0.242 nan 8.380 nan 0.000 0.503 92 G N 0.008 108.733 108.800 -0.125 0.000 2.162 92 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 92 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 92 G C -0.199 174.725 174.900 0.041 0.000 0.976 92 G CA 0.345 45.417 45.100 -0.046 0.000 0.655 92 G HN 0.264 nan 8.290 nan 0.000 0.533 93 E N -0.495 119.787 120.200 0.136 0.000 2.412 93 E HA 0.318 4.668 4.350 -0.000 0.000 0.279 93 E C -0.079 176.715 176.600 0.323 0.000 0.984 93 E CA -0.659 55.891 56.400 0.250 0.000 0.788 93 E CB 1.068 30.879 29.700 0.185 0.000 1.277 93 E HN 0.511 nan 8.360 nan 0.000 0.455 94 K N 1.661 122.215 120.400 0.257 0.000 2.412 94 K HA 0.324 4.644 4.320 -0.000 0.000 0.281 94 K C -2.164 174.426 176.600 -0.017 0.000 1.027 94 K CA -1.141 55.189 56.287 0.072 0.000 0.989 94 K CB 0.243 32.689 32.500 -0.090 0.000 0.935 94 K HN 0.065 nan 8.250 nan 0.000 0.475 95 P HA -0.038 nan 4.420 nan 0.000 0.272 95 P C -0.213 176.955 177.300 -0.219 0.000 1.223 95 P CA -0.215 62.585 63.100 -0.500 0.000 0.784 95 P CB 0.754 31.931 31.700 -0.871 0.000 0.923 96 T N -1.367 113.093 114.554 -0.157 0.000 2.788 96 T HA 0.052 4.402 4.350 -0.000 0.000 0.287 96 T C 1.349 176.025 174.700 -0.041 0.000 1.007 96 T CA -0.187 61.871 62.100 -0.070 0.000 1.005 96 T CB 0.621 69.471 68.868 -0.029 0.000 1.012 96 T HN 0.306 nan 8.240 nan 0.000 0.530 97 Q N 0.282 120.074 119.800 -0.014 0.000 2.096 97 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 97 Q C 2.185 178.230 176.000 0.074 0.000 0.982 97 Q CA 2.372 58.195 55.803 0.035 0.000 0.850 97 Q CB -0.464 28.284 28.738 0.018 0.000 0.901 97 Q HN 0.923 nan 8.270 nan 0.000 0.422 98 E N -0.591 119.632 120.200 0.038 0.000 2.051 98 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 98 E C 2.020 178.645 176.600 0.042 0.000 0.991 98 E CA 1.293 57.718 56.400 0.040 0.000 0.799 98 E CB -0.059 29.659 29.700 0.029 0.000 0.748 98 E HN 0.539 nan 8.360 nan 0.000 0.449 99 Q N -0.835 118.971 119.800 0.010 0.000 2.170 99 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 99 Q C 1.886 177.863 176.000 -0.037 0.000 0.976 99 Q CA 1.581 57.374 55.803 -0.017 0.000 0.858 99 Q CB -0.187 28.472 28.738 -0.132 0.000 0.907 99 Q HN 0.443 nan 8.270 nan 0.000 0.433 100 Y N 1.506 121.711 120.300 -0.159 0.000 2.220 100 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 100 Y C 1.634 177.581 175.900 0.078 0.000 1.129 100 Y CA 1.370 59.429 58.100 -0.068 0.000 1.161 100 Y CB 0.149 38.550 38.460 -0.098 0.000 0.997 100 Y HN 0.077 nan 8.280 nan 0.000 0.522 101 D N 0.444 120.879 120.400 0.058 0.000 2.092 101 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 101 D C 1.912 178.192 176.300 -0.034 0.000 0.994 101 D CA 1.995 55.999 54.000 0.006 0.000 0.828 101 D CB -0.334 40.498 40.800 0.053 0.000 0.963 101 D HN 0.543 nan 8.370 nan 0.000 0.450 102 E N -0.586 119.627 120.200 0.022 0.000 2.153 102 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 102 E C 1.882 178.523 176.600 0.067 0.000 0.988 102 E CA 0.367 56.790 56.400 0.037 0.000 0.811 102 E CB -0.142 29.602 29.700 0.072 0.000 0.746 102 E HN 0.215 nan 8.360 nan 0.000 0.466 103 F N 2.012 121.939 119.950 -0.039 0.000 2.113 103 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 103 F C 2.252 178.024 175.800 -0.046 0.000 1.103 103 F CA 1.501 59.533 58.000 0.054 0.000 1.248 103 F CB -0.066 39.029 39.000 0.158 0.000 0.999 103 F HN -0.242 nan 8.300 nan 0.000 0.475 104 K N -0.202 120.024 120.400 -0.291 0.000 2.057 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 104 K C 1.967 178.446 176.600 -0.202 0.000 1.049 104 K CA 2.115 58.196 56.287 -0.343 0.000 0.931 104 K CB -0.689 31.572 32.500 -0.399 0.000 0.714 104 K HN 0.240 nan 8.250 nan 0.000 0.440 105 T N 0.019 114.482 114.554 -0.152 0.000 2.746 105 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 105 T C 1.636 176.254 174.700 -0.138 0.000 1.039 105 T CA 1.926 63.960 62.100 -0.111 0.000 1.142 105 T CB -0.462 68.358 68.868 -0.080 0.000 0.866 105 T HN 0.390 nan 8.240 nan 0.000 0.444 106 T N 1.786 116.222 114.554 -0.197 0.000 2.746 106 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 106 T C 2.172 176.798 174.700 -0.123 0.000 1.039 106 T CA 0.888 62.833 62.100 -0.258 0.000 1.142 106 T CB -0.503 67.958 68.868 -0.679 0.000 0.866 106 T HN 0.163 nan 8.240 nan 0.000 0.444 107 V N 1.714 121.538 119.914 -0.149 0.000 2.295 107 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 107 V C 2.812 178.931 176.094 0.042 0.000 1.049 107 V CA 2.033 64.328 62.300 -0.008 0.000 1.024 107 V CB -1.232 30.521 31.823 -0.117 0.000 0.648 107 V HN 0.513 nan 8.190 nan 0.000 0.447 108 T N 0.537 115.083 114.554 -0.013 0.000 2.788 108 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 108 T C 1.401 176.070 174.700 -0.051 0.000 1.044 108 T CA 1.038 63.134 62.100 -0.006 0.000 1.139 108 T CB -0.233 68.624 68.868 -0.018 0.000 0.867 108 T HN 0.107 nan 8.240 nan 0.000 0.454 109 L N 1.223 122.366 121.223 -0.133 0.000 2.672 109 L HA 0.180 4.520 4.340 -0.000 0.000 0.236 109 L C 0.735 177.282 176.870 -0.538 0.000 1.186 109 L CA 1.023 55.690 54.840 -0.289 0.000 0.977 109 L CB -1.095 40.760 42.059 -0.339 0.000 1.203 109 L HN 0.384 nan 8.230 nan 0.000 0.448 110 H N -2.111 116.953 119.070 -0.011 0.000 3.124 110 H HA 0.143 4.699 4.556 0.000 0.000 0.250 110 H C 1.650 176.994 175.328 0.026 0.000 1.184 110 H CA 0.753 56.804 56.048 0.005 0.000 1.013 110 H CB 0.431 30.191 29.762 -0.002 0.000 1.891 110 H HN 0.231 nan 8.280 nan 0.000 0.687 111 T N -2.342 112.265 114.554 0.087 0.000 2.942 111 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 111 T C 1.162 175.896 174.700 0.057 0.000 1.062 111 T CA 0.196 62.335 62.100 0.065 0.000 1.139 111 T CB 0.558 69.442 68.868 0.028 0.000 0.883 111 T HN 0.122 nan 8.240 nan 0.000 0.468 112 M N 2.970 122.612 119.600 0.069 0.000 2.188 112 M HA 0.427 4.907 4.480 -0.000 0.000 0.354 112 M C -0.108 176.253 176.300 0.102 0.000 1.342 112 M CA -0.843 54.513 55.300 0.092 0.000 1.117 112 M CB 0.510 33.185 32.600 0.125 0.000 1.670 112 M HN 0.410 nan 8.290 nan 0.000 0.466 113 I N 1.577 122.196 120.570 0.081 0.000 2.713 113 I HA 0.284 4.454 4.170 -0.000 0.000 0.300 113 I C 0.256 176.438 176.117 0.108 0.000 1.009 113 I CA -0.834 60.531 61.300 0.108 0.000 1.305 113 I CB 0.702 38.732 38.000 0.051 0.000 1.430 113 I HN 0.631 nan 8.210 nan 0.000 0.546 114 H N 4.314 123.394 119.070 0.016 0.000 3.034 114 H HA -0.007 4.549 4.556 0.000 0.000 0.324 114 H C 0.675 175.970 175.328 -0.054 0.000 1.015 114 H CA 0.530 56.565 56.048 -0.023 0.000 1.429 114 H CB 1.061 30.760 29.762 -0.106 0.000 1.429 114 H HN 0.743 nan 8.280 nan 0.000 0.585 115 E N 3.800 123.912 120.200 -0.146 0.000 2.171 115 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 115 E C 1.768 178.439 176.600 0.118 0.000 0.997 115 E CA 1.032 57.433 56.400 0.003 0.000 0.810 115 E CB 0.110 29.789 29.700 -0.035 0.000 0.738 115 E HN 0.650 nan 8.360 nan 0.000 0.467 116 Q N 0.572 120.563 119.800 0.318 0.000 2.167 116 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 116 Q C 2.045 178.046 176.000 0.003 0.000 0.970 116 Q CA 0.902 56.867 55.803 0.270 0.000 0.855 116 Q CB -0.169 28.819 28.738 0.417 0.000 0.911 116 Q HN 0.339 nan 8.270 nan 0.000 0.438 117 I N -0.702 119.669 120.570 -0.331 0.000 2.315 117 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 117 I C 1.913 177.986 176.117 -0.074 0.000 1.117 117 I CA 1.373 62.294 61.300 -0.632 0.000 1.404 117 I CB -0.556 37.010 38.000 -0.723 0.000 1.071 117 I HN 0.139 nan 8.210 nan 0.000 0.419 118 T N 0.367 114.961 114.554 0.067 0.000 2.759 118 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 118 T C 1.995 176.937 174.700 0.403 0.000 1.042 118 T CA 1.319 63.559 62.100 0.233 0.000 1.140 118 T CB -0.326 68.653 68.868 0.184 0.000 0.864 118 T HN 0.276 nan 8.240 nan 0.000 0.455 119 R N 0.289 120.990 120.500 0.335 0.000 2.285 119 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 119 R C 2.051 178.555 176.300 0.340 0.000 1.068 119 R CA 0.441 56.802 56.100 0.435 0.000 1.004 119 R CB -0.275 30.181 30.300 0.260 0.000 0.873 119 R HN 0.406 nan 8.270 nan 0.000 0.467 120 L N -0.645 120.715 121.223 0.228 0.000 2.056 120 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 120 L C 1.739 178.690 176.870 0.136 0.000 1.078 120 L CA 1.227 56.147 54.840 0.133 0.000 0.749 120 L CB -0.391 41.699 42.059 0.052 0.000 0.901 120 L HN 0.170 nan 8.230 nan 0.000 0.433 121 F N -0.368 119.535 119.950 -0.079 0.000 2.120 121 F HA -0.276 4.251 4.527 0.000 0.000 0.300 121 F C 2.628 178.107 175.800 -0.535 0.000 1.095 121 F CA 1.303 59.072 58.000 -0.385 0.000 1.249 121 F CB -0.575 38.033 39.000 -0.652 0.000 0.995 121 F HN 0.205 nan 8.300 nan 0.000 0.480 122 H N -0.899 118.250 119.070 0.131 0.000 2.561 122 H HA 0.119 4.675 4.556 -0.000 0.000 0.278 122 H C 1.980 177.424 175.328 0.194 0.000 1.014 122 H CA 0.953 57.117 56.048 0.194 0.000 1.211 122 H CB -0.305 29.562 29.762 0.175 0.000 1.365 122 H HN 0.328 nan 8.280 nan 0.000 0.594 123 A N 0.297 123.226 122.820 0.182 0.000 2.220 123 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 123 A C 0.471 178.038 177.584 -0.028 0.000 1.176 123 A CA -0.337 51.724 52.037 0.041 0.000 0.834 123 A CB -0.058 18.890 19.000 -0.087 0.000 0.868 123 A HN 0.019 nan 8.150 nan 0.000 0.488 124 F N 0.729 120.717 119.950 0.063 0.000 2.380 124 F HA 0.416 4.943 4.527 -0.000 0.000 0.325 124 F C 1.071 177.028 175.800 0.261 0.000 1.136 124 F CA -0.427 57.637 58.000 0.107 0.000 1.171 124 F CB 0.726 39.749 39.000 0.038 0.000 1.230 124 F HN -0.002 nan 8.300 nan 0.000 0.554 125 R N 1.626 122.373 120.500 0.413 0.000 2.438 125 R HA 0.184 4.524 4.340 -0.000 0.000 0.287 125 R C 1.033 177.516 176.300 0.306 0.000 1.077 125 R CA -0.659 55.612 56.100 0.285 0.000 1.034 125 R CB 0.609 31.020 30.300 0.185 0.000 0.993 125 R HN 0.504 nan 8.270 nan 0.000 0.459 126 R N 1.934 122.500 120.500 0.110 0.000 2.200 126 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 126 R C 0.824 177.095 176.300 -0.049 0.000 1.127 126 R CA 1.381 57.387 56.100 -0.157 0.000 0.989 126 R CB -0.293 29.866 30.300 -0.235 0.000 0.869 126 R HN 0.773 nan 8.270 nan 0.000 0.459 127 D N -0.469 119.954 120.400 0.039 0.000 2.339 127 D HA 0.012 4.652 4.640 -0.000 0.000 0.217 127 D C -0.269 176.088 176.300 0.096 0.000 1.050 127 D CA -0.100 53.927 54.000 0.046 0.000 0.856 127 D CB 0.124 40.949 40.800 0.041 0.000 0.922 127 D HN -0.192 nan 8.370 nan 0.000 0.518 128 S N 0.759 116.553 115.700 0.157 0.000 2.568 128 S HA -0.053 4.417 4.470 -0.000 0.000 0.282 128 S C 0.157 174.861 174.600 0.173 0.000 1.338 128 S CA -0.366 57.950 58.200 0.192 0.000 1.045 128 S CB 0.693 64.038 63.200 0.241 0.000 0.873 128 S HN 0.360 nan 8.310 nan 0.000 0.516 129 H N 4.968 124.092 119.070 0.090 0.000 2.899 129 H HA 0.110 4.666 4.556 0.000 0.000 0.303 129 H C -1.604 173.706 175.328 -0.030 0.000 1.042 129 H CA -1.913 54.174 56.048 0.065 0.000 1.479 129 H CB 0.808 30.663 29.762 0.156 0.000 1.493 129 H HN 0.316 nan 8.280 nan 0.000 0.534 130 P HA -0.237 nan 4.420 nan 0.000 0.218 130 P C 1.496 178.788 177.300 -0.013 0.000 1.146 130 P CA 1.081 64.251 63.100 0.118 0.000 0.820 130 P CB 0.238 31.999 31.700 0.103 0.000 0.778 131 M N 0.258 119.837 119.600 -0.035 0.000 2.254 131 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 131 M C 2.053 177.858 176.300 -0.825 0.000 1.066 131 M CA 1.428 56.332 55.300 -0.660 0.000 1.123 131 M CB -1.349 30.501 32.600 -1.250 0.000 1.388 131 M HN -0.102 nan 8.290 nan 0.000 0.425 132 A N -1.085 121.373 122.820 -0.603 0.000 1.968 132 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 132 A C 2.092 179.524 177.584 -0.255 0.000 1.169 132 A CA 1.563 53.444 52.037 -0.260 0.000 0.638 132 A CB -0.942 18.103 19.000 0.076 0.000 0.812 132 A HN 0.347 nan 8.150 nan 0.000 0.446 133 V N -0.689 118.995 119.914 -0.383 0.000 2.453 133 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 133 V C 2.509 178.231 176.094 -0.620 0.000 1.048 133 V CA 2.111 63.933 62.300 -0.796 0.000 1.049 133 V CB -0.593 30.810 31.823 -0.700 0.000 0.672 133 V HN 0.645 nan 8.190 nan 0.000 0.457 134 M N 0.032 119.401 119.600 -0.385 0.000 2.117 134 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 134 M C 2.125 178.286 176.300 -0.232 0.000 1.065 134 M CA 2.071 57.207 55.300 -0.274 0.000 1.114 134 M CB -0.823 31.648 32.600 -0.215 0.000 1.361 134 M HN 0.387 nan 8.290 nan 0.000 0.408 135 C N -0.077 119.083 119.300 -0.234 0.000 2.435 135 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 135 C C 2.712 177.663 174.990 -0.066 0.000 1.321 135 C CA 0.725 59.672 59.018 -0.118 0.000 1.752 135 C CB -2.109 25.590 27.740 -0.069 0.000 1.959 135 C HN 0.780 nan 8.230 nan 0.000 0.500 136 G N 0.839 109.581 108.800 -0.097 0.000 2.404 136 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 136 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 136 G C 1.388 176.283 174.900 -0.008 0.000 1.174 136 G CA 0.707 45.839 45.100 0.053 0.000 0.780 136 G HN 0.373 nan 8.290 nan 0.000 0.537 137 I N 1.466 121.902 120.570 -0.223 0.000 2.252 137 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 137 I C 2.877 178.935 176.117 -0.098 0.000 1.102 137 I CA 1.402 62.550 61.300 -0.253 0.000 1.385 137 I CB -1.635 36.029 38.000 -0.559 0.000 1.064 137 I HN 0.097 nan 8.210 nan 0.000 0.414 138 T N 0.930 115.443 114.554 -0.067 0.000 2.788 138 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 138 T C 1.838 176.571 174.700 0.056 0.000 1.044 138 T CA 1.482 63.591 62.100 0.015 0.000 1.139 138 T CB -0.598 68.287 68.868 0.028 0.000 0.867 138 T HN 0.543 nan 8.240 nan 0.000 0.454 139 G N 0.318 109.141 108.800 0.038 0.000 2.650 139 G HA2 0.207 4.167 3.960 -0.000 0.000 0.214 139 G HA3 0.207 4.167 3.960 -0.000 0.000 0.214 139 G C 1.439 176.378 174.900 0.065 0.000 1.136 139 G CA 0.582 45.716 45.100 0.058 0.000 0.789 139 G HN 0.565 nan 8.290 nan 0.000 0.536 140 A N 0.085 122.945 122.820 0.066 0.000 2.238 140 A HA 0.422 4.742 4.320 -0.000 0.000 0.210 140 A C 2.125 179.813 177.584 0.173 0.000 1.179 140 A CA -0.077 52.024 52.037 0.106 0.000 0.827 140 A CB -0.079 19.013 19.000 0.152 0.000 0.856 140 A HN 0.302 nan 8.150 nan 0.000 0.488 141 L N -0.741 120.530 121.223 0.080 0.000 2.131 141 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 141 L C 3.007 179.792 176.870 -0.141 0.000 1.092 141 L CA 1.057 55.860 54.840 -0.061 0.000 0.759 141 L CB -0.529 41.413 42.059 -0.196 0.000 0.903 141 L HN 0.453 nan 8.230 nan 0.000 0.435 142 A N 0.281 123.128 122.820 0.045 0.000 1.940 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 142 A C 2.533 180.143 177.584 0.043 0.000 1.176 142 A CA 1.717 53.857 52.037 0.172 0.000 0.631 142 A CB -0.578 18.559 19.000 0.227 0.000 0.814 142 A HN 0.409 nan 8.150 nan 0.000 0.446 143 A N -1.436 121.320 122.820 -0.106 0.000 2.019 143 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 143 A C 1.854 179.208 177.584 -0.383 0.000 1.164 143 A CA 1.439 53.300 52.037 -0.292 0.000 0.644 143 A CB -0.589 18.094 19.000 -0.528 0.000 0.805 143 A HN 0.514 nan 8.150 nan 0.000 0.449 144 F N -2.754 117.033 119.950 -0.272 0.000 2.274 144 F HA 0.126 4.653 4.527 0.000 0.000 0.288 144 F C 0.751 176.181 175.800 -0.617 0.000 1.069 144 F CA 0.337 58.035 58.000 -0.504 0.000 1.343 144 F CB -0.193 38.307 39.000 -0.835 0.000 1.089 144 F HN 0.144 nan 8.300 nan 0.000 0.517 145 Y N 1.001 121.206 120.300 -0.158 0.000 2.928 145 Y HA 0.122 4.672 4.550 -0.000 0.000 0.390 145 Y C 1.196 177.044 175.900 -0.087 0.000 1.101 145 Y CA -1.234 56.724 58.100 -0.237 0.000 1.777 145 Y CB -1.963 36.265 38.460 -0.387 0.000 1.720 145 Y HN 0.242 nan 8.280 nan 0.000 0.484 146 H N -2.316 116.837 119.070 0.138 0.000 2.559 146 H HA -0.045 4.511 4.556 -0.000 0.000 0.273 146 H C 1.014 176.408 175.328 0.110 0.000 1.000 146 H CA 0.963 57.082 56.048 0.118 0.000 1.195 146 H CB -0.147 29.638 29.762 0.039 0.000 1.368 146 H HN 0.345 nan 8.280 nan 0.000 0.592 147 D N 0.696 121.081 120.400 -0.025 0.000 2.340 147 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 147 D C 0.569 176.698 176.300 -0.284 0.000 1.039 147 D CA 0.595 54.578 54.000 -0.028 0.000 0.866 147 D CB -0.142 40.626 40.800 -0.052 0.000 0.913 147 D HN 0.468 nan 8.370 nan 0.000 0.523 148 S N -0.295 115.300 115.700 -0.175 0.000 2.694 148 S HA 0.293 4.763 4.470 -0.000 0.000 0.232 148 S C 0.599 175.222 174.600 0.038 0.000 1.017 148 S CA -0.699 57.276 58.200 -0.374 0.000 1.139 148 S CB -0.777 62.330 63.200 -0.155 0.000 1.247 148 S HN 0.142 nan 8.310 nan 0.000 0.452 149 L N 0.278 121.618 121.223 0.194 0.000 2.640 149 L HA 0.398 4.738 4.340 -0.000 0.000 0.230 149 L C 0.355 177.386 176.870 0.268 0.000 1.123 149 L CA -0.081 54.890 54.840 0.217 0.000 0.900 149 L CB 0.089 42.284 42.059 0.227 0.000 1.146 149 L HN 0.321 nan 8.230 nan 0.000 0.484 150 D N 1.013 121.682 120.400 0.448 0.000 2.453 150 D HA 0.064 4.704 4.640 -0.000 0.000 0.223 150 D C 1.424 177.813 176.300 0.147 0.000 1.183 150 D CA -0.041 54.094 54.000 0.225 0.000 0.933 150 D CB 1.292 42.094 40.800 0.002 0.000 1.038 150 D HN 0.025 nan 8.370 nan 0.000 0.513 151 V N 2.677 122.699 119.914 0.179 0.000 2.453 151 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 151 V C 1.598 177.620 176.094 -0.120 0.000 1.068 151 V CA 1.790 64.174 62.300 0.139 0.000 1.070 151 V CB -0.637 31.478 31.823 0.486 0.000 0.664 151 V HN 0.330 nan 8.190 nan 0.000 0.461 152 N N 1.025 119.726 118.700 0.001 0.000 2.412 152 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 152 N C 0.585 176.036 175.510 -0.098 0.000 1.101 152 N CA 0.339 53.371 53.050 -0.030 0.000 0.881 152 N CB -0.562 37.932 38.487 0.012 0.000 0.969 152 N HN 0.835 nan 8.380 nan 0.000 0.459 153 N N 0.506 119.122 118.700 -0.140 0.000 2.414 153 N HA 0.138 4.878 4.740 -0.000 0.000 0.256 153 N C -1.655 173.785 175.510 -0.116 0.000 1.029 153 N CA -1.756 51.172 53.050 -0.202 0.000 0.948 153 N CB 1.319 39.487 38.487 -0.532 0.000 1.102 153 N HN 0.005 nan 8.380 nan 0.000 0.496 154 P HA -0.204 nan 4.420 nan 0.000 0.216 154 P C 0.635 177.951 177.300 0.027 0.000 1.153 154 P CA 1.430 64.502 63.100 -0.046 0.000 0.858 154 P CB 0.319 31.997 31.700 -0.036 0.000 0.789 155 R N -1.425 119.117 120.500 0.070 0.000 2.115 155 R HA -0.078 4.261 4.340 -0.000 0.000 0.226 155 R C 2.510 178.956 176.300 0.243 0.000 1.100 155 R CA 1.073 57.263 56.100 0.150 0.000 0.980 155 R CB -1.336 29.060 30.300 0.159 0.000 0.875 155 R HN 0.354 nan 8.270 nan 0.000 0.445 156 H N 0.104 119.201 119.070 0.045 0.000 2.389 156 H HA 0.069 4.625 4.556 0.000 0.000 0.299 156 H C 1.843 177.214 175.328 0.072 0.000 1.081 156 H CA 1.231 57.314 56.048 0.060 0.000 1.345 156 H CB 0.025 29.823 29.762 0.060 0.000 1.393 156 H HN 0.079 nan 8.280 nan 0.000 0.520 157 R N 0.301 120.922 120.500 0.201 0.000 2.081 157 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 157 R C 2.236 178.633 176.300 0.162 0.000 1.131 157 R CA 1.360 57.590 56.100 0.216 0.000 0.960 157 R CB -0.063 30.223 30.300 -0.022 0.000 0.856 157 R HN 0.497 nan 8.270 nan 0.000 0.436 158 E N 1.062 121.336 120.200 0.125 0.000 2.028 158 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 158 E C 2.002 178.732 176.600 0.217 0.000 0.988 158 E CA 1.128 57.617 56.400 0.148 0.000 0.799 158 E CB -0.032 29.796 29.700 0.212 0.000 0.755 158 E HN 0.260 nan 8.360 nan 0.000 0.447 159 I N 1.107 121.784 120.570 0.179 0.000 2.226 159 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 159 I C 2.599 178.754 176.117 0.064 0.000 1.100 159 I CA 1.073 62.441 61.300 0.113 0.000 1.374 159 I CB -0.328 37.682 38.000 0.016 0.000 1.057 159 I HN 0.189 nan 8.210 nan 0.000 0.413 160 A N 0.576 123.416 122.820 0.034 0.000 2.015 160 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 160 A C 2.506 180.059 177.584 -0.051 0.000 1.163 160 A CA 1.605 53.614 52.037 -0.046 0.000 0.646 160 A CB -0.598 18.211 19.000 -0.319 0.000 0.806 160 A HN 0.432 nan 8.150 nan 0.000 0.448 161 A N -0.880 121.915 122.820 -0.041 0.000 1.855 161 A HA 0.080 4.399 4.320 -0.000 0.000 0.215 161 A C 1.871 179.372 177.584 -0.139 0.000 1.191 161 A CA 1.400 53.367 52.037 -0.117 0.000 0.613 161 A CB -0.709 18.164 19.000 -0.211 0.000 0.829 161 A HN 0.431 nan 8.150 nan 0.000 0.442 162 F N -0.023 119.936 119.950 0.015 0.000 2.234 162 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 162 F C 2.514 178.291 175.800 -0.038 0.000 1.087 162 F CA 1.259 59.247 58.000 -0.020 0.000 1.340 162 F CB -0.314 38.644 39.000 -0.070 0.000 1.031 162 F HN 0.101 nan 8.300 nan 0.000 0.500 163 R N 0.074 120.626 120.500 0.085 0.000 2.070 163 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 163 R C 2.235 178.573 176.300 0.063 0.000 1.137 163 R CA 1.424 57.511 56.100 -0.023 0.000 0.945 163 R CB -0.778 29.412 30.300 -0.184 0.000 0.845 163 R HN 0.288 nan 8.270 nan 0.000 0.430 164 L N 0.293 121.588 121.223 0.119 0.000 2.017 164 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 164 L C 2.275 179.231 176.870 0.144 0.000 1.073 164 L CA 0.827 55.754 54.840 0.144 0.000 0.745 164 L CB -0.361 41.777 42.059 0.130 0.000 0.894 164 L HN 0.162 nan 8.230 nan 0.000 0.432 165 L N -0.713 120.591 121.223 0.136 0.000 1.989 165 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 165 L C 2.697 179.738 176.870 0.285 0.000 1.071 165 L CA 1.750 56.705 54.840 0.191 0.000 0.749 165 L CB -0.838 41.289 42.059 0.112 0.000 0.890 165 L HN 0.126 nan 8.230 nan 0.000 0.431 166 S N -0.856 114.985 115.700 0.235 0.000 2.368 166 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 166 S C 1.818 176.493 174.600 0.126 0.000 1.029 166 S CA 1.266 59.597 58.200 0.218 0.000 0.988 166 S CB -0.101 63.219 63.200 0.200 0.000 0.838 166 S HN 0.431 nan 8.310 nan 0.000 0.462 167 K N 0.351 120.815 120.400 0.107 0.000 2.314 167 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 167 K C 1.918 178.546 176.600 0.046 0.000 1.045 167 K CA 0.312 56.639 56.287 0.066 0.000 0.988 167 K CB -0.089 32.457 32.500 0.077 0.000 0.783 167 K HN 0.200 nan 8.250 nan 0.000 0.484 168 M N 1.471 121.113 119.600 0.071 0.000 2.082 168 M HA -0.116 4.364 4.480 -0.000 0.000 0.258 168 M C -0.849 175.438 176.300 -0.022 0.000 1.069 168 M CA 1.749 57.076 55.300 0.046 0.000 1.102 168 M CB -1.832 30.817 32.600 0.081 0.000 1.336 168 M HN -0.011 nan 8.290 nan 0.000 0.404 169 P HA -0.051 nan 4.420 nan 0.000 0.222 169 P C 1.331 178.639 177.300 0.013 0.000 1.153 169 P CA 1.265 64.281 63.100 -0.140 0.000 0.798 169 P CB -0.333 31.154 31.700 -0.354 0.000 0.796 170 T N 0.330 114.856 114.554 -0.046 0.000 2.737 170 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 170 T C 2.035 176.650 174.700 -0.141 0.000 1.038 170 T CA 1.474 63.521 62.100 -0.089 0.000 1.144 170 T CB -0.654 68.168 68.868 -0.077 0.000 0.866 170 T HN 0.085 nan 8.240 nan 0.000 0.434 171 M N 0.911 120.469 119.600 -0.069 0.000 2.229 171 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 171 M C 2.783 179.084 176.300 0.001 0.000 1.063 171 M CA 1.248 56.542 55.300 -0.009 0.000 1.114 171 M CB -0.429 32.223 32.600 0.085 0.000 1.387 171 M HN 0.285 nan 8.290 nan 0.000 0.420 172 A N 0.474 123.303 122.820 0.015 0.000 1.930 172 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 172 A C 2.368 180.003 177.584 0.085 0.000 1.175 172 A CA 1.702 53.773 52.037 0.058 0.000 0.627 172 A CB -0.750 18.283 19.000 0.054 0.000 0.815 172 A HN 0.470 nan 8.150 nan 0.000 0.443 173 A N -0.747 122.113 122.820 0.067 0.000 1.968 173 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 173 A C 2.178 179.645 177.584 -0.195 0.000 1.169 173 A CA 1.541 53.531 52.037 -0.079 0.000 0.638 173 A CB -0.478 18.416 19.000 -0.177 0.000 0.812 173 A HN 0.516 nan 8.150 nan 0.000 0.446 174 M N -1.193 118.170 119.600 -0.395 0.000 2.175 174 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 174 M C 2.257 178.277 176.300 -0.466 0.000 1.063 174 M CA 1.104 55.885 55.300 -0.865 0.000 1.119 174 M CB -0.543 31.020 32.600 -1.729 0.000 1.377 174 M HN 0.537 nan 8.290 nan 0.000 0.415 175 C N -0.730 118.503 119.300 -0.113 0.000 2.432 175 C HA -0.207 4.253 4.460 -0.000 0.000 0.277 175 C C 2.637 177.712 174.990 0.141 0.000 1.249 175 C CA 0.845 59.935 59.018 0.120 0.000 1.725 175 C CB -1.033 26.766 27.740 0.098 0.000 2.028 175 C HN 0.570 nan 8.230 nan 0.000 0.477 176 Y N 1.864 122.140 120.300 -0.041 0.000 2.114 176 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 176 Y C 2.465 178.348 175.900 -0.029 0.000 1.143 176 Y CA 1.550 59.614 58.100 -0.060 0.000 1.135 176 Y CB -0.189 38.181 38.460 -0.150 0.000 0.980 176 Y HN 0.095 nan 8.280 nan 0.000 0.499 177 K N -0.029 120.235 120.400 -0.227 0.000 2.063 177 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 177 K C 1.952 178.528 176.600 -0.039 0.000 1.048 177 K CA 1.885 58.040 56.287 -0.220 0.000 0.928 177 K CB -1.110 31.394 32.500 0.006 0.000 0.713 177 K HN 0.552 nan 8.250 nan 0.000 0.442 178 Y N 1.899 122.214 120.300 0.026 0.000 2.242 178 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 178 Y C 2.396 178.291 175.900 -0.008 0.000 1.137 178 Y CA 1.765 59.917 58.100 0.087 0.000 1.181 178 Y CB 0.026 38.606 38.460 0.201 0.000 0.989 178 Y HN 0.174 nan 8.280 nan 0.000 0.527 179 S N 0.026 115.717 115.700 -0.014 0.000 2.481 179 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 179 S C 1.443 175.943 174.600 -0.166 0.000 0.996 179 S CA 1.058 59.210 58.200 -0.080 0.000 0.942 179 S CB -0.919 62.292 63.200 0.019 0.000 0.768 179 S HN 0.667 nan 8.310 nan 0.000 0.520 180 I N -3.417 116.999 120.570 -0.257 0.000 4.082 180 I HA 0.591 4.761 4.170 -0.000 0.000 0.337 180 I C 1.199 177.192 176.117 -0.205 0.000 1.352 180 I CA -0.031 61.124 61.300 -0.242 0.000 1.097 180 I CB -0.103 37.687 38.000 -0.351 0.000 1.048 180 I HN 0.262 nan 8.210 nan 0.000 0.393 181 G N 1.800 110.467 108.800 -0.222 0.000 2.176 181 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 181 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 181 G C -0.149 174.659 174.900 -0.154 0.000 1.024 181 G CA 0.102 45.087 45.100 -0.192 0.000 0.755 181 G HN 0.629 nan 8.290 nan 0.000 0.507 182 Q N 0.322 120.027 119.800 -0.159 0.000 2.266 182 Q HA 0.486 4.826 4.340 -0.000 0.000 0.261 182 Q C -2.170 173.762 176.000 -0.114 0.000 0.985 182 Q CA -2.059 53.668 55.803 -0.128 0.000 0.873 182 Q CB 2.237 30.893 28.738 -0.136 0.000 1.306 182 Q HN 0.253 nan 8.270 nan 0.000 0.447 183 P HA -0.027 nan 4.420 nan 0.000 0.266 183 P C -0.791 176.490 177.300 -0.032 0.000 1.195 183 P CA 0.064 63.083 63.100 -0.135 0.000 0.768 183 P CB 0.395 32.038 31.700 -0.096 0.000 0.838 184 F N 1.073 120.925 119.950 -0.164 0.000 2.553 184 F HA 0.047 4.574 4.527 0.000 0.000 0.356 184 F C 0.999 176.633 175.800 -0.278 0.000 1.142 184 F CA -0.445 57.393 58.000 -0.269 0.000 1.322 184 F CB -0.266 38.516 39.000 -0.364 0.000 1.126 184 F HN 0.000 nan 8.300 nan 0.000 0.599 185 V N 3.925 123.784 119.914 -0.092 0.000 2.483 185 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 185 V C -0.469 175.514 176.094 -0.185 0.000 1.035 185 V CA -1.034 61.200 62.300 -0.111 0.000 0.896 185 V CB 1.276 33.033 31.823 -0.110 0.000 0.986 185 V HN 0.448 nan 8.190 nan 0.000 0.447 186 Y N 4.450 124.735 120.300 -0.025 0.000 2.301 186 Y HA 0.366 4.916 4.550 -0.000 0.000 0.328 186 Y C -1.680 174.194 175.900 -0.043 0.000 1.242 186 Y CA -1.675 56.406 58.100 -0.031 0.000 1.323 186 Y CB 0.539 38.989 38.460 -0.018 0.000 1.266 186 Y HN 0.478 nan 8.280 nan 0.000 0.527 187 P HA 0.116 nan 4.420 nan 0.000 0.271 187 P C -0.837 176.500 177.300 0.061 0.000 1.233 187 P CA -0.101 63.032 63.100 0.055 0.000 0.789 187 P CB 0.572 32.298 31.700 0.044 0.000 0.951 188 R N 2.213 122.734 120.500 0.036 0.000 2.388 188 R HA 0.227 4.567 4.340 -0.000 0.000 0.314 188 R C 0.259 176.576 176.300 0.029 0.000 0.959 188 R CA -0.538 55.584 56.100 0.036 0.000 0.851 188 R CB 0.863 31.189 30.300 0.043 0.000 1.168 188 R HN 0.371 nan 8.270 nan 0.000 0.472 189 N N 1.371 120.081 118.700 0.018 0.000 2.443 189 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 189 N C 0.929 176.452 175.510 0.022 0.000 1.037 189 N CA 1.123 54.179 53.050 0.011 0.000 0.896 189 N CB 0.213 38.695 38.487 -0.008 0.000 0.959 189 N HN 0.626 nan 8.380 nan 0.000 0.442 190 D N -0.706 119.712 120.400 0.029 0.000 2.346 190 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 190 D C 0.527 176.860 176.300 0.054 0.000 1.001 190 D CA 0.012 54.034 54.000 0.037 0.000 0.871 190 D CB 0.284 41.104 40.800 0.033 0.000 0.943 190 D HN 0.156 nan 8.370 nan 0.000 0.518 191 L N 1.608 122.867 121.223 0.060 0.000 2.439 191 L HA 0.190 4.530 4.340 -0.000 0.000 0.259 191 L C 1.145 178.074 176.870 0.098 0.000 1.129 191 L CA -0.755 54.133 54.840 0.079 0.000 0.803 191 L CB 1.520 43.627 42.059 0.080 0.000 1.161 191 L HN 0.026 nan 8.230 nan 0.000 0.462 192 S N -0.365 115.409 115.700 0.124 0.000 2.634 192 S HA 0.049 4.519 4.470 -0.000 0.000 0.261 192 S C 0.859 175.583 174.600 0.207 0.000 1.271 192 S CA -0.310 57.993 58.200 0.171 0.000 0.985 192 S CB 0.473 63.781 63.200 0.180 0.000 0.968 192 S HN 0.553 nan 8.310 nan 0.000 0.568 193 Y N 1.133 121.512 120.300 0.131 0.000 2.128 193 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 193 Y C 2.647 178.631 175.900 0.141 0.000 1.154 193 Y CA 2.361 60.544 58.100 0.137 0.000 1.149 193 Y CB -0.987 37.585 38.460 0.187 0.000 0.976 193 Y HN 0.817 nan 8.280 nan 0.000 0.505 194 A N -0.475 122.539 122.820 0.324 0.000 1.897 194 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 194 A C 2.433 180.145 177.584 0.212 0.000 1.181 194 A CA 1.467 53.653 52.037 0.248 0.000 0.620 194 A CB -1.568 17.568 19.000 0.227 0.000 0.821 194 A HN 0.562 nan 8.150 nan 0.000 0.443 195 G N 0.049 108.957 108.800 0.180 0.000 2.408 195 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 195 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 195 G C 1.468 176.444 174.900 0.127 0.000 1.150 195 G CA 1.274 46.471 45.100 0.161 0.000 0.776 195 G HN 0.602 nan 8.290 nan 0.000 0.542 196 N N -0.068 118.688 118.700 0.093 0.000 2.166 196 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 196 N C 1.798 177.308 175.510 -0.000 0.000 1.019 196 N CA 1.009 54.079 53.050 0.033 0.000 0.856 196 N CB -0.381 38.108 38.487 0.003 0.000 0.993 196 N HN 0.219 nan 8.380 nan 0.000 0.426 197 F N 0.961 120.830 119.950 -0.135 0.000 2.134 197 F HA -0.006 4.521 4.527 0.000 0.000 0.299 197 F C 1.848 177.560 175.800 -0.147 0.000 1.097 197 F CA 1.173 59.068 58.000 -0.175 0.000 1.264 197 F CB -0.511 38.379 39.000 -0.183 0.000 1.001 197 F HN 0.070 nan 8.300 nan 0.000 0.479 198 L N 0.102 121.205 121.223 -0.199 0.000 2.046 198 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 198 L C 2.546 179.218 176.870 -0.331 0.000 1.077 198 L CA 1.698 56.411 54.840 -0.210 0.000 0.747 198 L CB -0.898 41.261 42.059 0.166 0.000 0.896 198 L HN 0.307 nan 8.230 nan 0.000 0.432 199 N N 0.389 118.941 118.700 -0.246 0.000 2.084 199 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 199 N C 1.951 177.215 175.510 -0.410 0.000 1.030 199 N CA 1.416 54.219 53.050 -0.411 0.000 0.849 199 N CB 0.018 38.447 38.487 -0.097 0.000 1.012 199 N HN 0.308 nan 8.380 nan 0.000 0.423 200 M N -0.167 119.238 119.600 -0.325 0.000 2.296 200 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 200 M C 2.050 178.116 176.300 -0.390 0.000 1.064 200 M CA 0.943 56.063 55.300 -0.300 0.000 1.109 200 M CB -0.045 32.414 32.600 -0.234 0.000 1.396 200 M HN 0.191 nan 8.290 nan 0.000 0.430 201 M N -1.106 118.127 119.600 -0.613 0.000 2.160 201 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 201 M C 1.703 177.642 176.300 -0.602 0.000 1.073 201 M CA 1.889 56.749 55.300 -0.734 0.000 1.142 201 M CB -0.608 31.187 32.600 -1.342 0.000 1.358 201 M HN 0.247 nan 8.290 nan 0.000 0.422 202 F N -0.409 119.355 119.950 -0.310 0.000 2.653 202 F HA 0.084 4.611 4.527 0.000 0.000 0.288 202 F C 1.659 177.286 175.800 -0.289 0.000 1.121 202 F CA -0.492 57.364 58.000 -0.240 0.000 1.384 202 F CB -0.021 38.890 39.000 -0.149 0.000 1.115 202 F HN 0.013 nan 8.300 nan 0.000 0.599 203 S N 0.612 116.092 115.700 -0.366 0.000 2.584 203 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 203 S C 0.058 174.632 174.600 -0.044 0.000 1.346 203 S CA -0.064 58.034 58.200 -0.170 0.000 1.018 203 S CB 1.060 64.135 63.200 -0.208 0.000 0.899 203 S HN 0.242 nan 8.310 nan 0.000 0.542 204 T N -2.311 112.255 114.554 0.021 0.000 2.887 204 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 204 T C -2.639 172.076 174.700 0.025 0.000 1.087 204 T CA -1.682 60.426 62.100 0.013 0.000 1.009 204 T CB 1.016 69.896 68.868 0.020 0.000 1.203 204 T HN 0.346 nan 8.240 nan 0.000 0.518 205 P HA 0.239 nan 4.420 nan 0.000 0.236 205 P C 1.136 178.450 177.300 0.023 0.000 1.177 205 P CA 0.117 63.230 63.100 0.022 0.000 0.773 205 P CB -0.274 31.434 31.700 0.013 0.000 0.878 206 C N 0.164 119.477 119.300 0.022 0.000 2.440 206 C HA -0.010 4.450 4.460 -0.000 0.000 0.278 206 C C 1.257 176.264 174.990 0.028 0.000 1.295 206 C CA 0.485 59.515 59.018 0.020 0.000 1.738 206 C CB -1.325 26.425 27.740 0.016 0.000 1.987 206 C HN 0.373 nan 8.230 nan 0.000 0.492 207 E N 0.763 120.989 120.200 0.043 0.000 2.433 207 E HA 0.447 4.796 4.350 -0.000 0.000 0.278 207 E C -3.062 173.581 176.600 0.072 0.000 0.976 207 E CA -1.581 54.847 56.400 0.047 0.000 0.793 207 E CB 0.890 30.614 29.700 0.041 0.000 1.311 207 E HN -0.035 nan 8.360 nan 0.000 0.460 208 P HA 0.028 nan 4.420 nan 0.000 0.271 208 P C -1.462 175.911 177.300 0.122 0.000 1.216 208 P CA -0.007 63.142 63.100 0.082 0.000 0.776 208 P CB 0.282 32.008 31.700 0.044 0.000 0.881 209 Y N 1.604 121.916 120.300 0.020 0.000 2.331 209 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 209 Y C -0.323 175.591 175.900 0.023 0.000 0.976 209 Y CA -0.672 57.443 58.100 0.025 0.000 1.137 209 Y CB 1.499 39.983 38.460 0.041 0.000 1.172 209 Y HN 0.313 nan 8.280 nan 0.000 0.478 210 E N 4.683 124.625 120.200 -0.430 0.000 2.129 210 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 210 E C -1.162 175.126 176.600 -0.520 0.000 0.900 210 E CA -0.703 55.514 56.400 -0.306 0.000 0.755 210 E CB 1.586 31.174 29.700 -0.186 0.000 1.117 210 E HN 0.470 nan 8.360 nan 0.000 0.410 211 V N 3.327 123.103 119.914 -0.230 0.000 2.521 211 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 211 V C 0.468 176.519 176.094 -0.072 0.000 1.034 211 V CA -0.464 61.783 62.300 -0.088 0.000 1.045 211 V CB 0.458 32.368 31.823 0.145 0.000 0.974 211 V HN 0.662 nan 8.190 nan 0.000 0.480 212 N N 5.704 124.362 118.700 -0.070 0.000 2.431 212 N HA 0.158 4.898 4.740 -0.000 0.000 0.265 212 N C -1.722 173.793 175.510 0.007 0.000 1.184 212 N CA -1.231 51.794 53.050 -0.043 0.000 0.943 212 N CB 1.285 39.744 38.487 -0.047 0.000 1.080 212 N HN 0.350 nan 8.380 nan 0.000 0.477 213 P HA -0.184 nan 4.420 nan 0.000 0.219 213 P C 0.879 178.197 177.300 0.029 0.000 1.146 213 P CA 0.796 63.911 63.100 0.025 0.000 0.808 213 P CB 0.230 31.938 31.700 0.013 0.000 0.779 214 I N -1.524 119.055 120.570 0.015 0.000 2.286 214 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 214 I C 2.161 178.297 176.117 0.031 0.000 1.104 214 I CA 1.337 62.646 61.300 0.015 0.000 1.397 214 I CB -1.431 36.566 38.000 -0.004 0.000 1.072 214 I HN -0.002 nan 8.210 nan 0.000 0.417 215 L N 0.048 121.293 121.223 0.038 0.000 2.240 215 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 215 L C 2.417 179.345 176.870 0.096 0.000 1.106 215 L CA 0.826 55.704 54.840 0.063 0.000 0.793 215 L CB -0.508 41.590 42.059 0.065 0.000 0.927 215 L HN 0.305 nan 8.230 nan 0.000 0.446 216 E N 1.039 121.295 120.200 0.094 0.000 2.077 216 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 216 E C 2.376 179.043 176.600 0.112 0.000 0.989 216 E CA 1.139 57.609 56.400 0.118 0.000 0.800 216 E CB 0.109 29.873 29.700 0.106 0.000 0.746 216 E HN 0.303 nan 8.360 nan 0.000 0.452 217 R N -0.023 120.529 120.500 0.086 0.000 2.090 217 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 217 R C 2.239 178.586 176.300 0.079 0.000 1.110 217 R CA 1.121 57.269 56.100 0.079 0.000 0.973 217 R CB -0.254 30.079 30.300 0.055 0.000 0.869 217 R HN 0.190 nan 8.270 nan 0.000 0.440 218 A N 0.985 123.849 122.820 0.072 0.000 1.908 218 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 218 A C 2.076 179.713 177.584 0.089 0.000 1.181 218 A CA 1.682 53.761 52.037 0.070 0.000 0.627 218 A CB -0.485 18.552 19.000 0.060 0.000 0.818 218 A HN 0.431 nan 8.150 nan 0.000 0.445 219 M N 0.021 119.687 119.600 0.110 0.000 2.200 219 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 219 M C 1.493 177.852 176.300 0.098 0.000 1.066 219 M CA 2.180 57.555 55.300 0.126 0.000 1.127 219 M CB -0.605 32.109 32.600 0.190 0.000 1.379 219 M HN 0.483 nan 8.290 nan 0.000 0.420 220 D N -0.613 119.855 120.400 0.114 0.000 2.117 220 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 220 D C 1.976 178.343 176.300 0.112 0.000 0.987 220 D CA 1.419 55.493 54.000 0.123 0.000 0.829 220 D CB 0.075 40.964 40.800 0.148 0.000 0.961 220 D HN 0.385 nan 8.370 nan 0.000 0.460 221 R N -0.261 120.298 120.500 0.099 0.000 2.092 221 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 221 R C 2.471 178.832 176.300 0.102 0.000 1.119 221 R CA 0.871 57.026 56.100 0.091 0.000 0.970 221 R CB -0.199 30.141 30.300 0.067 0.000 0.864 221 R HN 0.332 nan 8.270 nan 0.000 0.440 222 I N 0.859 121.496 120.570 0.111 0.000 2.361 222 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 222 I C 2.028 178.270 176.117 0.209 0.000 1.133 222 I CA 1.260 62.664 61.300 0.172 0.000 1.413 222 I CB -0.176 37.912 38.000 0.148 0.000 1.073 222 I HN 0.170 nan 8.210 nan 0.000 0.424 223 L N 0.222 121.478 121.223 0.055 0.000 2.023 223 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 223 L C 2.508 179.463 176.870 0.142 0.000 1.073 223 L CA 1.373 56.156 54.840 -0.096 0.000 0.745 223 L CB -0.473 41.256 42.059 -0.551 0.000 0.900 223 L HN 0.154 nan 8.230 nan 0.000 0.435 224 I N 0.064 120.780 120.570 0.242 0.000 2.264 224 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 224 I C 2.244 178.462 176.117 0.167 0.000 1.111 224 I CA 1.396 62.867 61.300 0.285 0.000 1.382 224 I CB -0.192 37.931 38.000 0.206 0.000 1.060 224 I HN 0.248 nan 8.210 nan 0.000 0.418 225 L N -0.490 120.783 121.223 0.083 0.000 2.551 225 L HA -0.143 4.197 4.340 -0.000 0.000 0.228 225 L C 1.236 177.906 176.870 -0.333 0.000 1.153 225 L CA 0.886 55.670 54.840 -0.094 0.000 0.851 225 L CB -0.535 41.436 42.059 -0.147 0.000 0.959 225 L HN 0.346 nan 8.230 nan 0.000 0.451 226 H N -2.007 117.045 119.070 -0.031 0.000 2.923 226 H HA 0.297 4.853 4.556 -0.000 0.000 0.268 226 H C 1.847 177.156 175.328 -0.031 0.000 1.148 226 H CA 0.349 56.345 56.048 -0.087 0.000 1.146 226 H CB 0.490 30.164 29.762 -0.147 0.000 1.607 226 H HN 0.144 nan 8.280 nan 0.000 0.566 227 A N 0.310 123.203 122.820 0.123 0.000 1.873 227 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 227 A C 0.618 178.166 177.584 -0.060 0.000 1.193 227 A CA 2.169 54.247 52.037 0.068 0.000 0.629 227 A CB -0.036 18.971 19.000 0.012 0.000 0.826 227 A HN 0.447 nan 8.150 nan 0.000 0.447 228 D N -4.828 115.548 120.400 -0.040 0.000 2.717 228 D HA 0.375 5.015 4.640 -0.000 0.000 0.223 228 D C -1.010 175.476 176.300 0.309 0.000 1.240 228 D CA -0.503 53.525 54.000 0.048 0.000 0.801 228 D CB 0.743 41.533 40.800 -0.016 0.000 1.556 228 D HN 0.240 nan 8.370 nan 0.000 0.462 229 H N 3.230 122.382 119.070 0.136 0.000 2.716 229 H HA 0.205 4.761 4.556 0.000 0.000 0.230 229 H C 0.154 175.546 175.328 0.106 0.000 1.401 229 H CA -0.266 55.864 56.048 0.137 0.000 1.168 229 H CB 0.270 30.085 29.762 0.089 0.000 1.935 229 H HN 0.621 nan 8.280 nan 0.000 0.538 230 E N 0.306 120.597 120.200 0.151 0.000 3.454 230 E HA -0.245 4.105 4.350 -0.000 0.000 0.262 230 E C -0.313 176.240 176.600 -0.078 0.000 1.466 230 E CA 0.991 57.434 56.400 0.071 0.000 2.118 230 E CB -0.267 29.392 29.700 -0.067 0.000 2.041 230 E HN 0.503 nan 8.360 nan 0.000 0.490 231 Q N 1.478 121.239 119.800 -0.065 0.000 2.642 231 Q HA 0.112 4.452 4.340 -0.000 0.000 0.319 231 Q C 0.251 176.228 176.000 -0.039 0.000 1.030 231 Q CA 0.385 56.143 55.803 -0.076 0.000 0.943 231 Q CB -1.290 27.428 28.738 -0.033 0.000 1.323 231 Q HN 0.349 nan 8.270 nan 0.000 0.419 232 N N -1.622 117.074 118.700 -0.007 0.000 2.263 232 N HA 0.174 4.914 4.740 -0.000 0.000 0.239 232 N C 0.975 176.529 175.510 0.073 0.000 1.317 232 N CA 0.187 53.270 53.050 0.055 0.000 0.909 232 N CB 0.696 39.264 38.487 0.135 0.000 1.171 232 N HN 0.010 nan 8.380 nan 0.000 0.492 233 A N 0.600 123.472 122.820 0.088 0.000 1.892 233 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 233 A C 2.453 180.085 177.584 0.079 0.000 1.188 233 A CA 2.544 54.628 52.037 0.078 0.000 0.631 233 A CB -1.389 17.653 19.000 0.070 0.000 0.822 233 A HN 0.847 nan 8.150 nan 0.000 0.447 234 S N -1.478 114.304 115.700 0.136 0.000 2.383 234 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 234 S C 1.812 176.430 174.600 0.030 0.000 1.026 234 S CA 1.811 60.079 58.200 0.113 0.000 0.981 234 S CB -1.056 62.321 63.200 0.295 0.000 0.818 234 S HN 0.479 nan 8.310 nan 0.000 0.472 235 T N 2.173 116.835 114.554 0.180 0.000 2.904 235 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 235 T C 2.064 176.757 174.700 -0.012 0.000 1.059 235 T CA 1.318 63.486 62.100 0.114 0.000 1.137 235 T CB -0.450 68.456 68.868 0.063 0.000 0.879 235 T HN 0.491 nan 8.240 nan 0.000 0.467 236 S N 1.055 116.752 115.700 -0.005 0.000 2.383 236 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 236 S C 2.340 176.927 174.600 -0.023 0.000 1.026 236 S CA 1.187 59.376 58.200 -0.018 0.000 0.981 236 S CB -0.491 62.712 63.200 0.005 0.000 0.818 236 S HN 0.504 nan 8.310 nan 0.000 0.472 237 T N 2.100 116.635 114.554 -0.032 0.000 2.737 237 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 237 T C 1.970 176.620 174.700 -0.084 0.000 1.038 237 T CA 1.192 63.261 62.100 -0.052 0.000 1.144 237 T CB -0.416 68.410 68.868 -0.070 0.000 0.866 237 T HN 0.171 nan 8.240 nan 0.000 0.434 238 V N 1.488 121.311 119.914 -0.152 0.000 2.287 238 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 238 V C 2.659 178.763 176.094 0.016 0.000 1.053 238 V CA 1.715 63.925 62.300 -0.150 0.000 1.027 238 V CB -0.554 31.101 31.823 -0.279 0.000 0.646 238 V HN 0.379 nan 8.190 nan 0.000 0.447 239 R N -0.461 120.064 120.500 0.041 0.000 2.073 239 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 239 R C 2.446 178.762 176.300 0.027 0.000 1.134 239 R CA 2.014 58.157 56.100 0.072 0.000 0.952 239 R CB -0.776 29.549 30.300 0.043 0.000 0.850 239 R HN 0.504 nan 8.270 nan 0.000 0.433 240 T N 0.849 115.399 114.554 -0.006 0.000 2.708 240 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 240 T C 1.903 176.603 174.700 0.001 0.000 1.037 240 T CA 1.521 63.611 62.100 -0.017 0.000 1.146 240 T CB -0.255 68.603 68.868 -0.018 0.000 0.865 240 T HN 0.395 nan 8.240 nan 0.000 0.435 241 A N 1.209 124.034 122.820 0.008 0.000 1.933 241 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 241 A C 2.592 180.212 177.584 0.060 0.000 1.175 241 A CA 1.809 53.857 52.037 0.018 0.000 0.628 241 A CB -1.260 17.735 19.000 -0.007 0.000 0.814 241 A HN 0.516 nan 8.150 nan 0.000 0.444 242 G N 0.112 108.980 108.800 0.114 0.000 2.404 242 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 242 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 242 G C 1.959 176.888 174.900 0.047 0.000 1.174 242 G CA 1.681 46.920 45.100 0.232 0.000 0.780 242 G HN 0.877 nan 8.290 nan 0.000 0.537 243 S N 1.145 116.824 115.700 -0.034 0.000 2.419 243 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 243 S C 2.043 176.611 174.600 -0.054 0.000 1.016 243 S CA 1.639 59.779 58.200 -0.100 0.000 0.974 243 S CB -0.477 62.670 63.200 -0.087 0.000 0.786 243 S HN 0.524 nan 8.310 nan 0.000 0.492 244 S N 0.111 115.805 115.700 -0.009 0.000 2.743 244 S HA 0.538 5.008 4.470 -0.000 0.000 0.230 244 S C 1.447 176.066 174.600 0.031 0.000 0.950 244 S CA 0.075 58.279 58.200 0.006 0.000 0.976 244 S CB -0.587 62.619 63.200 0.010 0.000 0.779 244 S HN 1.318 nan 8.310 nan 0.000 0.487 245 G N 0.858 109.686 108.800 0.047 0.000 2.189 245 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 245 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 245 G C 0.422 175.404 174.900 0.137 0.000 0.975 245 G CA -0.058 45.100 45.100 0.097 0.000 0.644 245 G HN 1.419 nan 8.290 nan 0.000 0.537 246 A N 0.346 123.235 122.820 0.114 0.000 2.565 246 A HA 0.451 4.771 4.320 -0.000 0.000 0.237 246 A C 0.804 178.456 177.584 0.113 0.000 1.053 246 A CA 0.825 52.918 52.037 0.093 0.000 0.755 246 A CB -0.126 18.905 19.000 0.053 0.000 0.980 246 A HN 1.832 nan 8.150 nan 0.000 0.506 247 N N 3.034 121.773 118.700 0.065 0.000 2.441 247 N HA 0.173 4.913 4.740 -0.000 0.000 0.251 247 N C -1.549 173.827 175.510 -0.223 0.000 1.242 247 N CA -0.654 52.396 53.050 0.000 0.000 0.898 247 N CB 0.246 38.767 38.487 0.055 0.000 1.100 247 N HN 0.338 nan 8.380 nan 0.000 0.443 248 P HA -0.221 nan 4.420 nan 0.000 0.216 248 P C 0.732 177.587 177.300 -0.742 0.000 1.150 248 P CA 1.589 64.043 63.100 -1.076 0.000 0.843 248 P CB -0.120 30.712 31.700 -1.447 0.000 0.787 249 F N 0.630 120.471 119.950 -0.183 0.000 2.186 249 F HA -0.021 4.506 4.527 0.000 0.000 0.299 249 F C 2.763 178.514 175.800 -0.081 0.000 1.090 249 F CA 0.841 58.789 58.000 -0.085 0.000 1.307 249 F CB -1.229 37.786 39.000 0.024 0.000 1.019 249 F HN -0.077 nan 8.300 nan 0.000 0.489 250 A N -0.711 122.142 122.820 0.055 0.000 1.929 250 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 250 A C 2.174 179.716 177.584 -0.071 0.000 1.176 250 A CA 1.453 53.498 52.037 0.014 0.000 0.628 250 A CB -1.412 17.604 19.000 0.026 0.000 0.816 250 A HN 0.489 nan 8.150 nan 0.000 0.444 251 C N -0.888 118.320 119.300 -0.154 0.000 2.432 251 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 251 C C 2.475 177.309 174.990 -0.259 0.000 1.249 251 C CA 1.061 59.957 59.018 -0.205 0.000 1.725 251 C CB -1.284 26.276 27.740 -0.301 0.000 2.028 251 C HN 0.594 nan 8.230 nan 0.000 0.477 252 I N 1.753 122.185 120.570 -0.229 0.000 2.286 252 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 252 I C 2.609 178.622 176.117 -0.173 0.000 1.115 252 I CA 1.633 62.826 61.300 -0.178 0.000 1.392 252 I CB -0.829 37.187 38.000 0.026 0.000 1.065 252 I HN 0.263 nan 8.210 nan 0.000 0.418 253 A N 0.146 122.917 122.820 -0.081 0.000 1.933 253 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 253 A C 2.517 180.051 177.584 -0.084 0.000 1.175 253 A CA 1.798 53.809 52.037 -0.044 0.000 0.628 253 A CB -0.997 18.006 19.000 0.005 0.000 0.814 253 A HN 0.396 nan 8.150 nan 0.000 0.444 254 A N -0.499 122.244 122.820 -0.128 0.000 1.930 254 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 254 A C 2.387 179.842 177.584 -0.216 0.000 1.175 254 A CA 1.805 53.769 52.037 -0.122 0.000 0.627 254 A CB -1.298 17.633 19.000 -0.115 0.000 0.815 254 A HN 0.688 nan 8.150 nan 0.000 0.443 255 G N 0.198 108.701 108.800 -0.495 0.000 2.418 255 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 255 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 255 G C 1.520 176.111 174.900 -0.514 0.000 1.158 255 G CA 1.104 45.657 45.100 -0.912 0.000 0.771 255 G HN 0.478 nan 8.290 nan 0.000 0.545 256 I N 1.428 121.832 120.570 -0.277 0.000 2.163 256 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 256 I C 3.311 179.538 176.117 0.185 0.000 1.085 256 I CA 1.157 62.534 61.300 0.128 0.000 1.347 256 I CB -0.345 37.698 38.000 0.072 0.000 1.044 256 I HN 0.253 nan 8.210 nan 0.000 0.408 257 A N -0.124 122.800 122.820 0.173 0.000 1.902 257 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 257 A C 2.499 180.337 177.584 0.424 0.000 1.181 257 A CA 2.144 54.440 52.037 0.432 0.000 0.623 257 A CB -0.801 18.375 19.000 0.293 0.000 0.818 257 A HN 0.407 nan 8.150 nan 0.000 0.443 258 S N -1.053 114.763 115.700 0.194 0.000 2.419 258 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 258 S C 1.848 176.567 174.600 0.199 0.000 1.016 258 S CA 1.355 59.635 58.200 0.134 0.000 0.974 258 S CB -0.438 62.785 63.200 0.038 0.000 0.786 258 S HN 0.416 nan 8.310 nan 0.000 0.492 259 L N 1.839 123.246 121.223 0.307 0.000 2.044 259 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 259 L C 2.059 179.147 176.870 0.362 0.000 1.075 259 L CA 1.638 56.701 54.840 0.371 0.000 0.747 259 L CB -0.689 41.668 42.059 0.497 0.000 0.903 259 L HN 0.777 nan 8.230 nan 0.000 0.435 260 W N -0.176 121.181 121.300 0.095 0.000 3.377 260 W HA 0.342 5.002 4.660 -0.000 0.000 0.277 260 W C 1.410 177.836 176.519 -0.156 0.000 1.311 260 W CA -0.138 57.220 57.345 0.022 0.000 1.703 260 W CB -1.966 27.515 29.460 0.034 0.000 1.095 260 W HN 0.197 nan 8.180 nan 0.000 0.715 261 G N 3.811 112.505 108.800 -0.177 0.000 2.553 261 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 261 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 261 G C -0.195 174.321 174.900 -0.641 0.000 1.195 261 G CA 1.748 46.548 45.100 -0.500 0.000 0.779 261 G HN 0.249 nan 8.290 nan 0.000 0.577 262 P HA 0.001 nan 4.420 nan 0.000 0.222 262 P C 1.896 179.065 177.300 -0.218 0.000 1.147 262 P CA 1.593 64.568 63.100 -0.209 0.000 0.790 262 P CB -0.093 31.563 31.700 -0.074 0.000 0.780 263 A N 1.347 124.029 122.820 -0.231 0.000 1.902 263 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 263 A C 1.647 179.143 177.584 -0.145 0.000 1.181 263 A CA 1.802 53.783 52.037 -0.093 0.000 0.623 263 A CB -1.886 17.173 19.000 0.098 0.000 0.818 263 A HN 0.453 nan 8.150 nan 0.000 0.443 264 H N -2.195 116.724 119.070 -0.252 0.000 2.550 264 H HA 0.510 5.066 4.556 -0.000 0.000 0.304 264 H C 0.880 176.091 175.328 -0.194 0.000 1.086 264 H CA -0.148 55.743 56.048 -0.262 0.000 1.089 264 H CB -0.876 28.595 29.762 -0.485 0.000 1.528 264 H HN 0.178 nan 8.280 nan 0.000 0.539 265 G N -0.090 108.603 108.800 -0.178 0.000 3.379 265 G HA2 0.353 4.313 3.960 -0.000 0.000 0.253 265 G HA3 0.353 4.313 3.960 -0.000 0.000 0.253 265 G C 1.233 176.099 174.900 -0.057 0.000 1.262 265 G CA -0.046 44.984 45.100 -0.116 0.000 0.959 265 G HN 0.802 nan 8.290 nan 0.000 0.524 266 G N 0.419 109.201 108.800 -0.030 0.000 4.861 266 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 266 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 266 G C 1.740 176.622 174.900 -0.030 0.000 1.350 266 G CA 1.260 46.346 45.100 -0.022 0.000 1.018 266 G HN 1.326 nan 8.290 nan 0.000 0.712 267 A N 0.173 122.966 122.820 -0.044 0.000 2.016 267 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 267 A C 2.013 179.558 177.584 -0.066 0.000 1.162 267 A CA 2.226 54.229 52.037 -0.056 0.000 0.662 267 A CB -0.329 18.633 19.000 -0.064 0.000 0.812 267 A HN 0.567 nan 8.150 nan 0.000 0.450 268 N N -0.496 118.168 118.700 -0.059 0.000 2.333 268 N HA -0.038 4.702 4.740 -0.000 0.000 0.178 268 N C 1.656 177.157 175.510 -0.015 0.000 1.018 268 N CA 1.108 54.129 53.050 -0.049 0.000 0.882 268 N CB -0.166 38.292 38.487 -0.048 0.000 0.984 268 N HN 0.693 nan 8.380 nan 0.000 0.434 269 E N 0.648 120.843 120.200 -0.009 0.000 2.047 269 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 269 E C 1.712 178.326 176.600 0.024 0.000 0.987 269 E CA 1.091 57.504 56.400 0.023 0.000 0.799 269 E CB -0.045 29.672 29.700 0.029 0.000 0.752 269 E HN 0.335 nan 8.360 nan 0.000 0.449 270 A N 1.082 123.905 122.820 0.004 0.000 1.972 270 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 270 A C 2.332 179.914 177.584 -0.003 0.000 1.169 270 A CA 1.641 53.679 52.037 0.002 0.000 0.635 270 A CB -0.588 18.404 19.000 -0.013 0.000 0.810 270 A HN 0.414 nan 8.150 nan 0.000 0.446 271 A N -0.189 122.619 122.820 -0.020 0.000 1.898 271 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 271 A C 2.110 179.714 177.584 0.034 0.000 1.181 271 A CA 1.375 53.395 52.037 -0.027 0.000 0.620 271 A CB -0.540 18.413 19.000 -0.078 0.000 0.819 271 A HN 0.461 nan 8.150 nan 0.000 0.442 272 L N -1.175 120.081 121.223 0.054 0.000 2.141 272 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 272 L C 2.513 179.434 176.870 0.085 0.000 1.094 272 L CA 1.447 56.340 54.840 0.089 0.000 0.763 272 L CB -0.348 41.764 42.059 0.088 0.000 0.908 272 L HN 0.326 nan 8.230 nan 0.000 0.437 273 K N -0.287 120.154 120.400 0.067 0.000 2.097 273 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 273 K C 2.124 178.785 176.600 0.102 0.000 1.050 273 K CA 1.341 57.671 56.287 0.072 0.000 0.938 273 K CB -0.064 32.470 32.500 0.056 0.000 0.718 273 K HN 0.175 nan 8.250 nan 0.000 0.442 274 M N 0.369 120.024 119.600 0.092 0.000 2.200 274 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 274 M C 1.892 178.328 176.300 0.227 0.000 1.066 274 M CA 1.337 56.711 55.300 0.124 0.000 1.127 274 M CB 0.093 32.670 32.600 -0.038 0.000 1.379 274 M HN 0.213 nan 8.290 nan 0.000 0.420 275 L N 0.103 121.437 121.223 0.186 0.000 2.072 275 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 275 L C 2.219 179.213 176.870 0.208 0.000 1.079 275 L CA 1.738 56.720 54.840 0.236 0.000 0.752 275 L CB -0.371 41.830 42.059 0.237 0.000 0.906 275 L HN 0.359 nan 8.230 nan 0.000 0.436 276 E N 0.726 121.019 120.200 0.156 0.000 2.033 276 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 276 E C 1.775 178.443 176.600 0.114 0.000 1.011 276 E CA 2.167 58.633 56.400 0.111 0.000 0.815 276 E CB -0.191 29.552 29.700 0.072 0.000 0.755 276 E HN 0.676 nan 8.360 nan 0.000 0.451 277 E N 0.543 120.826 120.200 0.137 0.000 1.995 277 E HA -0.192 4.158 4.350 -0.000 0.000 0.207 277 E C 0.460 177.120 176.600 0.099 0.000 1.016 277 E CA 0.964 57.438 56.400 0.123 0.000 0.865 277 E CB -0.628 29.167 29.700 0.157 0.000 0.797 277 E HN 0.169 nan 8.360 nan 0.000 0.491 278 I N 0.821 121.462 120.570 0.118 0.000 2.754 278 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 278 I C 0.553 176.680 176.117 0.017 0.000 1.166 278 I CA 0.444 61.746 61.300 0.003 0.000 1.417 278 I CB 1.185 39.064 38.000 -0.202 0.000 1.382 278 I HN 0.338 nan 8.210 nan 0.000 0.588 279 S N 2.079 117.739 115.700 -0.067 0.000 2.690 279 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 279 S C 0.561 175.091 174.600 -0.117 0.000 0.750 279 S CA 0.041 58.215 58.200 -0.043 0.000 1.015 279 S CB -0.309 62.897 63.200 0.009 0.000 1.556 279 S HN 0.720 nan 8.310 nan 0.000 0.487 280 S N 1.070 116.611 115.700 -0.266 0.000 2.614 280 S HA 0.215 4.685 4.470 -0.000 0.000 0.230 280 S C 1.111 175.533 174.600 -0.296 0.000 0.952 280 S CA 0.324 58.331 58.200 -0.323 0.000 0.949 280 S CB -0.314 62.579 63.200 -0.512 0.000 0.786 280 S HN 1.682 nan 8.310 nan 0.000 0.478 281 V N -1.641 118.153 119.914 -0.200 0.000 4.766 281 V HA -0.297 3.823 4.120 -0.000 0.000 0.260 281 V C 0.389 176.401 176.094 -0.135 0.000 0.542 281 V CA 2.016 64.245 62.300 -0.119 0.000 0.766 281 V CB -2.882 28.904 31.823 -0.062 0.000 0.697 281 V HN 0.765 nan 8.190 nan 0.000 1.171 282 K N -1.733 118.535 120.400 -0.221 0.000 2.563 282 K HA 0.225 4.545 4.320 -0.000 0.000 0.189 282 K C 1.246 177.841 176.600 -0.008 0.000 1.803 282 K CA 0.425 56.640 56.287 -0.119 0.000 1.139 282 K CB 0.350 32.795 32.500 -0.093 0.000 1.648 282 K HN 0.798 nan 8.250 nan 0.000 0.583 283 H N 0.061 119.024 119.070 -0.180 0.000 2.320 283 H HA 0.223 4.779 4.556 -0.000 0.000 0.318 283 H C 1.957 177.265 175.328 -0.033 0.000 1.098 283 H CA 0.369 56.265 56.048 -0.254 0.000 1.569 283 H CB 0.280 29.662 29.762 -0.635 0.000 1.506 283 H HN -0.112 nan 8.280 nan 0.000 0.632 284 I N 1.944 122.620 120.570 0.178 0.000 2.113 284 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 284 I C -0.562 175.671 176.117 0.193 0.000 1.064 284 I CA 1.244 62.762 61.300 0.364 0.000 1.320 284 I CB -1.052 37.124 38.000 0.294 0.000 1.028 284 I HN 0.311 nan 8.210 nan 0.000 0.406 285 P HA -0.078 nan 4.420 nan 0.000 0.242 285 P C -0.169 177.151 177.300 0.033 0.000 1.197 285 P CA 1.182 64.319 63.100 0.061 0.000 0.765 285 P CB -0.078 31.643 31.700 0.035 0.000 0.936 286 E N 0.323 120.514 120.200 -0.015 0.000 3.666 286 E HA 0.168 4.518 4.350 -0.000 0.000 0.230 286 E C -0.454 175.837 176.600 -0.515 0.000 1.235 286 E CA -0.721 55.575 56.400 -0.173 0.000 1.096 286 E CB -0.208 29.336 29.700 -0.261 0.000 1.287 286 E HN 0.036 nan 8.360 nan 0.000 0.406 287 F N -1.055 118.960 119.950 0.109 0.000 3.079 287 F HA -0.374 4.153 4.527 -0.000 0.000 0.274 287 F C 0.027 175.918 175.800 0.152 0.000 0.940 287 F CA 0.310 58.368 58.000 0.097 0.000 0.932 287 F CB -2.571 36.460 39.000 0.051 0.000 0.891 287 F HN 0.406 nan 8.300 nan 0.000 0.722 288 F N 0.449 120.396 119.950 -0.005 0.000 2.274 288 F HA 0.259 4.786 4.527 0.000 0.000 0.288 288 F C 2.384 178.235 175.800 0.085 0.000 1.069 288 F CA 1.033 59.043 58.000 0.017 0.000 1.343 288 F CB -0.314 38.691 39.000 0.009 0.000 1.089 288 F HN -0.009 nan 8.300 nan 0.000 0.517 289 R N 0.082 120.533 120.500 -0.083 0.000 2.100 289 R HA 0.009 4.349 4.340 -0.000 0.000 0.220 289 R C 2.312 178.612 176.300 0.000 0.000 1.091 289 R CA 0.620 56.618 56.100 -0.169 0.000 0.986 289 R CB -0.074 30.290 30.300 0.106 0.000 0.888 289 R HN 0.158 nan 8.270 nan 0.000 0.444 290 R N 0.566 121.133 120.500 0.112 0.000 2.073 290 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 290 R C 2.117 178.479 176.300 0.104 0.000 1.134 290 R CA 1.514 57.714 56.100 0.167 0.000 0.952 290 R CB -1.067 29.330 30.300 0.161 0.000 0.850 290 R HN 0.203 nan 8.270 nan 0.000 0.433 291 A N 1.209 124.091 122.820 0.104 0.000 1.940 291 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 291 A C 1.191 178.761 177.584 -0.023 0.000 1.176 291 A CA 1.097 53.166 52.037 0.052 0.000 0.631 291 A CB -0.236 18.841 19.000 0.128 0.000 0.814 291 A HN 0.108 nan 8.150 nan 0.000 0.446 292 K N 1.482 121.850 120.400 -0.054 0.000 2.250 292 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 292 K C -1.384 175.172 176.600 -0.073 0.000 1.098 292 K CA 0.230 56.466 56.287 -0.085 0.000 0.916 292 K CB 0.315 32.731 32.500 -0.140 0.000 1.209 292 K HN 0.418 nan 8.250 nan 0.000 0.461 293 D N 2.212 122.566 120.400 -0.077 0.000 3.118 293 D HA 0.108 4.748 4.640 -0.000 0.000 0.352 293 D C 0.048 176.308 176.300 -0.066 0.000 1.498 293 D CA -0.467 53.492 54.000 -0.068 0.000 0.759 293 D CB 0.430 41.241 40.800 0.019 0.000 1.251 293 D HN 0.136 nan 8.370 nan 0.000 0.504 294 K N 0.116 120.472 120.400 -0.074 0.000 2.217 294 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 294 K C -0.168 176.403 176.600 -0.050 0.000 1.051 294 K CA 0.652 56.908 56.287 -0.050 0.000 0.952 294 K CB -0.054 32.417 32.500 -0.048 0.000 0.736 294 K HN 0.295 nan 8.250 nan 0.000 0.453 295 N N 0.258 118.902 118.700 -0.093 0.000 2.370 295 N HA 0.067 4.807 4.740 -0.000 0.000 0.303 295 N C -0.084 175.308 175.510 -0.198 0.000 1.103 295 N CA -0.541 52.443 53.050 -0.111 0.000 0.848 295 N CB 1.641 40.057 38.487 -0.119 0.000 1.235 295 N HN 0.022 nan 8.380 nan 0.000 0.496 296 D N 0.381 120.683 120.400 -0.163 0.000 2.113 296 D HA -0.155 4.485 4.640 -0.000 0.000 0.206 296 D C 0.117 176.029 176.300 -0.646 0.000 0.979 296 D CA 1.432 55.268 54.000 -0.273 0.000 0.862 296 D CB -0.557 40.270 40.800 0.045 0.000 1.013 296 D HN 0.556 nan 8.370 nan 0.000 0.455 297 S N -0.866 114.660 115.700 -0.290 0.000 3.521 297 S HA -0.240 4.230 4.470 -0.000 0.000 0.362 297 S C 0.510 174.992 174.600 -0.197 0.000 1.044 297 S CA 0.730 58.803 58.200 -0.210 0.000 1.091 297 S CB -2.596 60.485 63.200 -0.197 0.000 0.908 297 S HN 0.332 nan 8.310 nan 0.000 0.473 298 F N 1.135 121.123 119.950 0.062 0.000 2.317 298 F HA 0.301 4.828 4.527 -0.000 0.000 0.290 298 F C 2.609 178.498 175.800 0.147 0.000 1.075 298 F CA 0.566 58.643 58.000 0.129 0.000 1.380 298 F CB -0.556 38.473 39.000 0.048 0.000 1.093 298 F HN 0.379 nan 8.300 nan 0.000 0.524 299 R N 0.379 121.023 120.500 0.240 0.000 2.127 299 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 299 R C 2.044 178.450 176.300 0.177 0.000 1.134 299 R CA 1.321 57.510 56.100 0.149 0.000 0.975 299 R CB -0.586 29.721 30.300 0.011 0.000 0.865 299 R HN 0.279 nan 8.270 nan 0.000 0.447 300 L N 0.589 121.912 121.223 0.166 0.000 2.141 300 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 300 L C 1.910 178.915 176.870 0.226 0.000 1.094 300 L CA 1.589 56.538 54.840 0.182 0.000 0.763 300 L CB -0.047 42.087 42.059 0.125 0.000 0.908 300 L HN 0.258 nan 8.230 nan 0.000 0.437 301 M N -1.668 118.089 119.600 0.263 0.000 2.561 301 M HA 0.241 4.721 4.480 -0.000 0.000 0.238 301 M C 1.244 177.637 176.300 0.154 0.000 1.131 301 M CA 0.761 56.252 55.300 0.318 0.000 1.046 301 M CB 0.013 32.927 32.600 0.522 0.000 1.532 301 M HN 0.378 nan 8.290 nan 0.000 0.497 302 G N 1.086 109.944 108.800 0.097 0.000 2.131 302 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 302 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 302 G C -0.409 174.282 174.900 -0.348 0.000 0.990 302 G CA -0.565 44.497 45.100 -0.064 0.000 0.671 302 G HN 0.386 nan 8.290 nan 0.000 0.521 303 F N 1.129 121.185 119.950 0.176 0.000 2.366 303 F HA 0.612 5.139 4.527 -0.000 0.000 0.366 303 F C 0.934 176.659 175.800 -0.124 0.000 1.096 303 F CA -0.071 57.940 58.000 0.018 0.000 1.060 303 F CB 1.431 40.469 39.000 0.064 0.000 1.282 303 F HN 0.973 nan 8.300 nan 0.000 0.450 304 G N 1.980 110.646 108.800 -0.223 0.000 2.756 304 G HA2 0.044 4.004 3.960 -0.000 0.000 0.678 304 G HA3 0.044 4.004 3.960 -0.000 0.000 0.678 304 G C -1.686 173.120 174.900 -0.157 0.000 1.349 304 G CA -0.867 43.847 45.100 -0.644 0.000 0.847 304 G HN 1.014 nan 8.290 nan 0.000 0.548 305 H N -1.063 117.893 119.070 -0.190 0.000 3.139 305 H HA 0.470 5.026 4.556 -0.000 0.000 0.325 305 H C 1.274 176.652 175.328 0.085 0.000 1.146 305 H CA 0.224 56.329 56.048 0.095 0.000 1.351 305 H CB 0.815 30.765 29.762 0.314 0.000 2.005 305 H HN 0.834 nan 8.280 nan 0.000 0.517 306 R N 2.489 123.028 120.500 0.066 0.000 2.152 306 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 306 R C 0.608 176.981 176.300 0.120 0.000 1.117 306 R CA 1.994 58.136 56.100 0.070 0.000 0.981 306 R CB -0.884 29.399 30.300 -0.029 0.000 0.870 306 R HN 0.310 nan 8.270 nan 0.000 0.451 307 V N -0.184 119.898 119.914 0.280 0.000 2.323 307 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 307 V C 0.407 176.247 176.094 -0.422 0.000 1.041 307 V CA 1.135 63.307 62.300 -0.213 0.000 1.025 307 V CB -0.501 30.976 31.823 -0.576 0.000 0.656 307 V HN 0.215 nan 8.190 nan 0.000 0.451 308 Y N -0.404 119.961 120.300 0.107 0.000 2.387 308 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 308 Y C 1.141 177.092 175.900 0.086 0.000 1.133 308 Y CA -0.736 57.358 58.100 -0.008 0.000 1.152 308 Y CB 1.163 39.528 38.460 -0.159 0.000 1.215 308 Y HN -0.176 nan 8.280 nan 0.000 0.466 309 K N 0.985 121.456 120.400 0.119 0.000 2.005 309 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 309 K C 0.821 177.517 176.600 0.160 0.000 1.044 309 K CA 1.334 57.690 56.287 0.115 0.000 0.942 309 K CB 0.111 32.634 32.500 0.038 0.000 0.727 309 K HN 0.726 nan 8.250 nan 0.000 0.439 310 N N -0.889 117.797 118.700 -0.023 0.000 2.439 310 N HA 0.024 4.764 4.740 -0.000 0.000 0.176 310 N C -0.033 175.360 175.510 -0.194 0.000 1.029 310 N CA 0.611 53.683 53.050 0.037 0.000 0.886 310 N CB 0.505 39.097 38.487 0.175 0.000 1.057 310 N HN 0.194 nan 8.380 nan 0.000 0.437 311 Y N -1.433 118.489 120.300 -0.630 0.000 2.725 311 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 311 Y C -1.655 173.707 175.900 -0.897 0.000 1.242 311 Y CA -1.579 55.891 58.100 -1.051 0.000 1.059 311 Y CB 0.519 38.695 38.460 -0.473 0.000 1.306 311 Y HN -0.330 nan 8.280 nan 0.000 0.454 312 D N 3.053 123.110 120.400 -0.573 0.000 2.412 312 D HA 0.353 4.993 4.640 -0.000 0.000 0.224 312 D C -1.738 174.363 176.300 -0.332 0.000 1.093 312 D CA -2.784 50.940 54.000 -0.461 0.000 0.850 312 D CB 1.565 42.343 40.800 -0.036 0.000 1.046 312 D HN 0.375 nan 8.370 nan 0.000 0.507 313 P HA -0.175 nan 4.420 nan 0.000 0.218 313 P C 1.017 178.211 177.300 -0.177 0.000 1.146 313 P CA 0.855 63.814 63.100 -0.235 0.000 0.813 313 P CB 0.442 31.945 31.700 -0.328 0.000 0.778 314 R N -0.064 120.298 120.500 -0.230 0.000 2.148 314 R HA 0.066 4.406 4.340 -0.000 0.000 0.227 314 R C 2.395 178.642 176.300 -0.089 0.000 1.103 314 R CA 1.097 57.098 56.100 -0.166 0.000 0.983 314 R CB -0.730 29.425 30.300 -0.243 0.000 0.874 314 R HN 0.145 nan 8.270 nan 0.000 0.451 315 A N 0.435 123.235 122.820 -0.033 0.000 2.168 315 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 315 A C 1.835 179.405 177.584 -0.024 0.000 1.152 315 A CA 1.155 53.243 52.037 0.085 0.000 0.716 315 A CB -0.407 18.746 19.000 0.255 0.000 0.794 315 A HN 0.187 nan 8.150 nan 0.000 0.465 316 T N -0.326 114.190 114.554 -0.064 0.000 2.643 316 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 316 T C 1.857 176.490 174.700 -0.111 0.000 1.045 316 T CA 1.820 63.858 62.100 -0.102 0.000 1.155 316 T CB -0.399 68.413 68.868 -0.093 0.000 0.863 316 T HN 0.165 nan 8.240 nan 0.000 0.420 317 V N 1.113 120.981 119.914 -0.077 0.000 2.515 317 V HA -0.097 4.023 4.120 -0.000 0.000 0.250 317 V C 2.403 178.460 176.094 -0.062 0.000 1.058 317 V CA 1.433 63.697 62.300 -0.060 0.000 1.064 317 V CB -0.572 31.231 31.823 -0.033 0.000 0.675 317 V HN 0.368 nan 8.190 nan 0.000 0.461 318 M N -0.019 119.547 119.600 -0.056 0.000 2.175 318 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 318 M C 2.215 178.441 176.300 -0.123 0.000 1.063 318 M CA 1.769 57.057 55.300 -0.019 0.000 1.119 318 M CB -0.441 32.209 32.600 0.082 0.000 1.377 318 M HN 0.164 nan 8.290 nan 0.000 0.415 319 R N -0.157 120.102 120.500 -0.402 0.000 2.066 319 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 319 R C 1.924 178.055 176.300 -0.281 0.000 1.131 319 R CA 2.018 57.674 56.100 -0.741 0.000 0.955 319 R CB -0.295 29.374 30.300 -1.052 0.000 0.851 319 R HN 0.489 nan 8.270 nan 0.000 0.432 320 E N -0.691 119.402 120.200 -0.178 0.000 2.110 320 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 320 E C 1.829 178.416 176.600 -0.021 0.000 0.988 320 E CA 1.810 58.167 56.400 -0.071 0.000 0.804 320 E CB 0.005 29.668 29.700 -0.061 0.000 0.745 320 E HN 0.389 nan 8.360 nan 0.000 0.458 321 T N 0.464 115.001 114.554 -0.029 0.000 2.821 321 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 321 T C 2.033 176.746 174.700 0.022 0.000 1.046 321 T CA 1.022 63.123 62.100 0.003 0.000 1.139 321 T CB -0.482 68.394 68.868 0.013 0.000 0.871 321 T HN 0.344 nan 8.240 nan 0.000 0.454 322 C N 1.165 120.480 119.300 0.025 0.000 2.413 322 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 322 C C 2.527 177.585 174.990 0.114 0.000 1.248 322 C CA 0.987 60.047 59.018 0.070 0.000 1.742 322 C CB -1.380 26.422 27.740 0.104 0.000 2.017 322 C HN 0.667 nan 8.230 nan 0.000 0.481 323 H N -0.635 118.428 119.070 -0.010 0.000 2.462 323 H HA -0.056 4.500 4.556 -0.000 0.000 0.292 323 H C 2.263 177.589 175.328 -0.003 0.000 1.049 323 H CA 1.258 57.306 56.048 -0.000 0.000 1.334 323 H CB -0.007 29.751 29.762 -0.007 0.000 1.404 323 H HN 0.646 nan 8.280 nan 0.000 0.544 324 E N -0.055 120.128 120.200 -0.028 0.000 2.047 324 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 324 E C 2.371 178.928 176.600 -0.070 0.000 0.987 324 E CA 1.034 57.384 56.400 -0.083 0.000 0.799 324 E CB 0.280 29.960 29.700 -0.034 0.000 0.752 324 E HN 0.232 nan 8.360 nan 0.000 0.449 325 V N 1.286 121.186 119.914 -0.023 0.000 2.287 325 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 325 V C 2.315 178.395 176.094 -0.024 0.000 1.053 325 V CA 1.344 63.636 62.300 -0.013 0.000 1.027 325 V CB -0.405 31.425 31.823 0.012 0.000 0.646 325 V HN 0.229 nan 8.190 nan 0.000 0.447 326 L N -0.358 120.858 121.223 -0.011 0.000 2.083 326 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 326 L C 2.368 179.205 176.870 -0.055 0.000 1.083 326 L CA 1.828 56.667 54.840 -0.001 0.000 0.752 326 L CB -0.886 41.223 42.059 0.083 0.000 0.899 326 L HN 0.288 nan 8.230 nan 0.000 0.433 327 K N -0.878 119.436 120.400 -0.144 0.000 2.057 327 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 327 K C 2.033 178.577 176.600 -0.093 0.000 1.050 327 K CA 1.141 57.332 56.287 -0.160 0.000 0.935 327 K CB -0.071 32.275 32.500 -0.258 0.000 0.715 327 K HN 0.106 nan 8.250 nan 0.000 0.439 328 E N 1.246 121.398 120.200 -0.080 0.000 2.160 328 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 328 E C 0.641 177.212 176.600 -0.049 0.000 0.991 328 E CA 1.146 57.511 56.400 -0.057 0.000 0.810 328 E CB 0.005 29.677 29.700 -0.047 0.000 0.742 328 E HN 0.214 nan 8.360 nan 0.000 0.466 329 L N -0.103 121.094 121.223 -0.044 0.000 3.073 329 L HA 0.394 4.734 4.340 -0.000 0.000 0.242 329 L C 1.534 178.386 176.870 -0.030 0.000 1.317 329 L CA -0.236 54.581 54.840 -0.038 0.000 1.081 329 L CB 0.048 42.087 42.059 -0.033 0.000 1.456 329 L HN 0.174 nan 8.230 nan 0.000 0.525 330 G N 0.937 109.716 108.800 -0.035 0.000 2.935 330 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.222 330 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.222 330 G C 0.820 175.711 174.900 -0.015 0.000 1.258 330 G CA 1.074 46.157 45.100 -0.027 0.000 0.772 330 G HN 0.380 nan 8.290 nan 0.000 0.765 331 T N 0.709 115.254 114.554 -0.016 0.000 4.309 331 T HA 0.446 4.796 4.350 -0.000 0.000 0.242 331 T C 0.892 175.585 174.700 -0.011 0.000 1.142 331 T CA 0.642 62.736 62.100 -0.010 0.000 1.042 331 T CB 0.374 69.236 68.868 -0.011 0.000 1.366 331 T HN 0.368 nan 8.240 nan 0.000 0.942 332 K N 0.602 120.996 120.400 -0.009 0.000 2.648 332 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 332 K C -0.433 176.165 176.600 -0.003 0.000 1.721 332 K CA 0.047 56.328 56.287 -0.010 0.000 1.183 332 K CB 0.663 33.153 32.500 -0.017 0.000 1.618 332 K HN 0.066 nan 8.250 nan 0.000 0.595 333 D N 2.482 122.884 120.400 0.002 0.000 2.551 333 D HA 0.079 4.719 4.640 -0.000 0.000 0.223 333 D C -0.403 175.907 176.300 0.016 0.000 1.144 333 D CA 0.286 54.293 54.000 0.013 0.000 1.025 333 D CB 1.026 41.839 40.800 0.022 0.000 1.085 333 D HN 0.182 nan 8.370 nan 0.000 0.506 334 D N 0.099 120.505 120.400 0.009 0.000 2.856 334 D HA -0.015 4.625 4.640 -0.000 0.000 0.283 334 D C 2.301 178.603 176.300 0.003 0.000 1.051 334 D CA 0.132 54.136 54.000 0.007 0.000 0.965 334 D CB 0.104 40.904 40.800 0.000 0.000 1.201 334 D HN 0.294 nan 8.370 nan 0.000 0.474 335 L N -0.820 120.401 121.223 -0.003 0.000 2.456 335 L HA 0.108 4.448 4.340 -0.000 0.000 0.224 335 L C 0.349 177.218 176.870 -0.002 0.000 1.148 335 L CA 0.649 55.482 54.840 -0.012 0.000 0.825 335 L CB -0.288 41.761 42.059 -0.016 0.000 0.937 335 L HN -0.158 nan 8.230 nan 0.000 0.450 336 L N 1.304 122.536 121.223 0.015 0.000 2.556 336 L HA 0.266 4.606 4.340 -0.000 0.000 0.245 336 L C 0.712 177.608 176.870 0.043 0.000 1.174 336 L CA 0.640 55.498 54.840 0.030 0.000 1.117 336 L CB 0.253 42.333 42.059 0.034 0.000 1.409 336 L HN 0.205 nan 8.230 nan 0.000 0.411 337 E N -0.504 119.719 120.200 0.039 0.000 2.562 337 E HA 0.011 4.361 4.350 -0.000 0.000 0.214 337 E C 1.757 178.397 176.600 0.066 0.000 0.979 337 E CA 0.254 56.683 56.400 0.049 0.000 1.002 337 E CB 0.597 30.316 29.700 0.031 0.000 1.048 337 E HN 0.463 nan 8.360 nan 0.000 0.488 338 V N -1.446 118.510 119.914 0.070 0.000 2.667 338 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 338 V C 2.252 178.448 176.094 0.170 0.000 1.065 338 V CA 1.424 63.785 62.300 0.102 0.000 1.083 338 V CB -0.412 31.468 31.823 0.095 0.000 0.692 338 V HN 0.181 nan 8.190 nan 0.000 0.468 339 A N 0.739 123.653 122.820 0.156 0.000 1.902 339 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 339 A C 2.214 179.984 177.584 0.311 0.000 1.181 339 A CA 2.439 54.600 52.037 0.207 0.000 0.623 339 A CB -0.563 18.480 19.000 0.072 0.000 0.818 339 A HN 0.557 nan 8.150 nan 0.000 0.443 340 M N -1.323 118.398 119.600 0.201 0.000 2.254 340 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 340 M C 2.065 178.457 176.300 0.154 0.000 1.066 340 M CA 1.654 57.060 55.300 0.176 0.000 1.123 340 M CB -0.109 32.553 32.600 0.103 0.000 1.388 340 M HN 0.463 nan 8.290 nan 0.000 0.425 341 E N 0.965 121.246 120.200 0.135 0.000 2.076 341 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 341 E C 1.808 178.466 176.600 0.097 0.000 0.979 341 E CA 1.233 57.690 56.400 0.094 0.000 0.807 341 E CB -0.312 29.433 29.700 0.073 0.000 0.761 341 E HN 0.433 nan 8.360 nan 0.000 0.454 342 L N 0.685 122.021 121.223 0.188 0.000 2.079 342 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 342 L C 2.667 179.625 176.870 0.147 0.000 1.081 342 L CA 1.900 56.871 54.840 0.217 0.000 0.752 342 L CB -0.489 41.880 42.059 0.518 0.000 0.896 342 L HN 0.337 nan 8.230 nan 0.000 0.433 343 E N 0.592 120.926 120.200 0.223 0.000 2.051 343 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 343 E C 1.909 178.527 176.600 0.030 0.000 0.991 343 E CA 1.706 58.155 56.400 0.083 0.000 0.799 343 E CB -0.029 29.822 29.700 0.251 0.000 0.748 343 E HN 0.428 nan 8.360 nan 0.000 0.449 344 N N 0.195 118.919 118.700 0.040 0.000 2.120 344 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 344 N C 1.867 177.328 175.510 -0.081 0.000 1.024 344 N CA 1.674 54.723 53.050 -0.001 0.000 0.852 344 N CB -0.115 38.381 38.487 0.015 0.000 1.003 344 N HN 0.216 nan 8.380 nan 0.000 0.424 345 I N 0.032 120.506 120.570 -0.161 0.000 2.361 345 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 345 I C 2.204 177.968 176.117 -0.588 0.000 1.133 345 I CA 0.966 62.052 61.300 -0.356 0.000 1.413 345 I CB -0.354 37.377 38.000 -0.449 0.000 1.073 345 I HN 0.254 nan 8.210 nan 0.000 0.424 346 A N 0.637 123.182 122.820 -0.459 0.000 1.968 346 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 346 A C 2.225 179.800 177.584 -0.014 0.000 1.169 346 A CA 1.053 52.942 52.037 -0.247 0.000 0.638 346 A CB -0.467 18.547 19.000 0.023 0.000 0.812 346 A HN 0.392 nan 8.150 nan 0.000 0.446 347 L N -0.900 120.308 121.223 -0.025 0.000 2.307 347 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 347 L C 1.314 178.191 176.870 0.012 0.000 1.099 347 L CA 0.603 55.459 54.840 0.026 0.000 0.816 347 L CB -0.126 41.953 42.059 0.032 0.000 0.952 347 L HN 0.346 nan 8.230 nan 0.000 0.455 348 N N -1.811 116.872 118.700 -0.028 0.000 2.166 348 N HA 0.021 4.761 4.740 -0.000 0.000 0.213 348 N C -0.090 175.413 175.510 -0.012 0.000 1.222 348 N CA 0.087 53.129 53.050 -0.014 0.000 0.900 348 N CB 0.923 39.402 38.487 -0.013 0.000 1.055 348 N HN 0.167 nan 8.380 nan 0.000 0.515 349 D N 2.062 122.438 120.400 -0.040 0.000 2.312 349 D HA 0.128 4.768 4.640 -0.000 0.000 0.252 349 D C -1.685 174.690 176.300 0.125 0.000 1.150 349 D CA -1.699 52.314 54.000 0.022 0.000 0.870 349 D CB 2.395 43.169 40.800 -0.043 0.000 1.153 349 D HN -0.079 nan 8.370 nan 0.000 0.457 350 P HA -0.169 nan 4.420 nan 0.000 0.217 350 P C 1.021 178.399 177.300 0.130 0.000 1.148 350 P CA 0.980 64.140 63.100 0.100 0.000 0.828 350 P CB -0.012 31.737 31.700 0.081 0.000 0.783 351 Y N -1.157 119.197 120.300 0.091 0.000 2.220 351 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 351 Y C 1.934 177.832 175.900 -0.003 0.000 1.129 351 Y CA 1.452 59.582 58.100 0.051 0.000 1.161 351 Y CB -0.804 37.702 38.460 0.076 0.000 0.997 351 Y HN -0.195 nan 8.280 nan 0.000 0.522 352 F N -0.026 119.859 119.950 -0.109 0.000 2.234 352 F HA -0.142 4.385 4.527 0.000 0.000 0.299 352 F C 2.194 177.870 175.800 -0.207 0.000 1.087 352 F CA 1.224 59.074 58.000 -0.250 0.000 1.340 352 F CB -0.624 38.261 39.000 -0.193 0.000 1.031 352 F HN 0.050 nan 8.300 nan 0.000 0.500 353 I N -0.434 120.177 120.570 0.069 0.000 2.252 353 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 353 I C 2.459 178.553 176.117 -0.038 0.000 1.102 353 I CA 1.354 62.672 61.300 0.030 0.000 1.385 353 I CB -0.356 37.671 38.000 0.045 0.000 1.064 353 I HN 0.056 nan 8.210 nan 0.000 0.414 354 E N 1.791 121.936 120.200 -0.091 0.000 2.023 354 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 354 E C 1.861 178.347 176.600 -0.189 0.000 1.003 354 E CA 1.596 57.919 56.400 -0.127 0.000 0.809 354 E CB 0.016 29.629 29.700 -0.145 0.000 0.755 354 E HN 0.121 nan 8.360 nan 0.000 0.449 355 K N 0.689 120.876 120.400 -0.355 0.000 2.487 355 K HA 0.029 4.349 4.320 -0.000 0.000 0.192 355 K C -0.184 176.254 176.600 -0.270 0.000 1.027 355 K CA 0.288 56.353 56.287 -0.370 0.000 1.054 355 K CB 0.077 32.196 32.500 -0.635 0.000 0.824 355 K HN 0.183 nan 8.250 nan 0.000 0.510 356 K N 0.958 121.253 120.400 -0.174 0.000 3.419 356 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 356 K C -0.648 175.831 176.600 -0.202 0.000 0.973 356 K CA 0.039 56.294 56.287 -0.052 0.000 0.749 356 K CB -0.993 31.548 32.500 0.067 0.000 1.403 356 K HN -0.034 nan 8.250 nan 0.000 0.456 357 L N 2.262 123.327 121.223 -0.262 0.000 2.583 357 L HA 0.126 4.466 4.340 -0.000 0.000 0.239 357 L C 0.091 176.947 176.870 -0.022 0.000 1.347 357 L CA -0.050 54.584 54.840 -0.343 0.000 1.246 357 L CB -1.478 40.140 42.059 -0.735 0.000 1.496 357 L HN 0.150 nan 8.230 nan 0.000 0.413 358 Y N -0.501 119.869 120.300 0.117 0.000 2.397 358 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 358 Y C -2.258 173.716 175.900 0.122 0.000 1.213 358 Y CA -4.181 54.001 58.100 0.138 0.000 1.391 358 Y CB -0.710 37.829 38.460 0.133 0.000 1.293 358 Y HN 0.243 nan 8.280 nan 0.000 0.557 359 P HA 0.060 nan 4.420 nan 0.000 0.270 359 P C -0.864 176.543 177.300 0.179 0.000 1.242 359 P CA 0.061 63.065 63.100 -0.160 0.000 0.768 359 P CB 0.381 31.785 31.700 -0.493 0.000 0.820 360 N N 2.150 120.951 118.700 0.168 0.000 2.448 360 N HA 0.063 4.803 4.740 -0.000 0.000 0.274 360 N C 1.036 176.671 175.510 0.209 0.000 1.239 360 N CA -0.727 52.495 53.050 0.287 0.000 0.982 360 N CB -0.379 38.312 38.487 0.339 0.000 1.199 360 N HN 0.042 nan 8.380 nan 0.000 0.576 361 V N -0.290 119.722 119.914 0.164 0.000 2.453 361 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 361 V C 0.702 176.869 176.094 0.121 0.000 1.068 361 V CA 2.220 64.595 62.300 0.126 0.000 1.070 361 V CB -0.794 30.971 31.823 -0.097 0.000 0.664 361 V HN 0.617 nan 8.190 nan 0.000 0.461 362 D N -1.133 119.325 120.400 0.097 0.000 2.347 362 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 362 D C 1.657 178.020 176.300 0.104 0.000 0.976 362 D CA 0.799 54.877 54.000 0.130 0.000 0.884 362 D CB -0.053 40.862 40.800 0.191 0.000 0.915 362 D HN 0.608 nan 8.370 nan 0.000 0.526 363 F N 0.598 120.448 119.950 -0.167 0.000 2.128 363 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 363 F C 1.857 177.468 175.800 -0.316 0.000 1.100 363 F CA 1.314 59.084 58.000 -0.385 0.000 1.260 363 F CB -0.474 38.083 39.000 -0.737 0.000 1.009 363 F HN -0.102 nan 8.300 nan 0.000 0.476 364 Y N -0.294 119.994 120.300 -0.020 0.000 2.263 364 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 364 Y C 2.774 178.620 175.900 -0.091 0.000 1.130 364 Y CA 1.152 59.197 58.100 -0.093 0.000 1.179 364 Y CB -0.916 37.573 38.460 0.048 0.000 0.998 364 Y HN -0.025 nan 8.280 nan 0.000 0.532 365 S N 0.029 115.794 115.700 0.109 0.000 2.370 365 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 365 S C 2.392 176.925 174.600 -0.112 0.000 1.033 365 S CA 1.268 59.517 58.200 0.081 0.000 1.011 365 S CB -1.002 62.331 63.200 0.222 0.000 0.852 365 S HN 0.683 nan 8.310 nan 0.000 0.457 366 G N 1.572 110.276 108.800 -0.160 0.000 2.440 366 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 366 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 366 G C 1.337 176.080 174.900 -0.262 0.000 1.154 366 G CA 0.785 45.683 45.100 -0.337 0.000 0.767 366 G HN 0.494 nan 8.290 nan 0.000 0.552 367 I N 0.463 120.895 120.570 -0.230 0.000 2.202 367 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 367 I C 2.670 178.742 176.117 -0.075 0.000 1.091 367 I CA 0.805 62.013 61.300 -0.154 0.000 1.368 367 I CB -0.213 37.684 38.000 -0.172 0.000 1.058 367 I HN 0.148 nan 8.210 nan 0.000 0.410 368 I N 0.527 121.062 120.570 -0.060 0.000 2.226 368 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 368 I C 2.461 178.548 176.117 -0.050 0.000 1.100 368 I CA 1.496 62.782 61.300 -0.024 0.000 1.374 368 I CB -0.314 37.692 38.000 0.009 0.000 1.057 368 I HN 0.209 nan 8.210 nan 0.000 0.413 369 L N 0.397 121.522 121.223 -0.163 0.000 2.027 369 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 369 L C 2.578 179.438 176.870 -0.017 0.000 1.074 369 L CA 1.539 56.255 54.840 -0.205 0.000 0.745 369 L CB -0.583 41.029 42.059 -0.746 0.000 0.898 369 L HN 0.167 nan 8.230 nan 0.000 0.433 370 K N 0.186 120.596 120.400 0.015 0.000 2.057 370 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 370 K C 2.237 178.885 176.600 0.081 0.000 1.049 370 K CA 1.329 57.714 56.287 0.164 0.000 0.931 370 K CB -0.287 32.313 32.500 0.168 0.000 0.714 370 K HN 0.268 nan 8.250 nan 0.000 0.440 371 A N 1.210 124.050 122.820 0.032 0.000 1.933 371 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 371 A C 2.013 179.598 177.584 0.003 0.000 1.175 371 A CA 1.450 53.496 52.037 0.016 0.000 0.628 371 A CB -0.453 18.553 19.000 0.009 0.000 0.814 371 A HN 0.216 nan 8.150 nan 0.000 0.444 372 M N -1.474 118.137 119.600 0.018 0.000 2.619 372 M HA 0.109 4.589 4.480 -0.000 0.000 0.251 372 M C 1.423 177.700 176.300 -0.038 0.000 1.106 372 M CA 0.877 56.175 55.300 -0.003 0.000 1.086 372 M CB 0.071 32.729 32.600 0.098 0.000 1.465 372 M HN 0.661 nan 8.290 nan 0.000 0.506 373 G N 1.362 110.190 108.800 0.047 0.000 2.157 373 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 373 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 373 G C 0.123 175.151 174.900 0.214 0.000 0.979 373 G CA -0.425 44.723 45.100 0.079 0.000 0.650 373 G HN 0.457 nan 8.290 nan 0.000 0.529 374 I N 3.420 124.139 120.570 0.248 0.000 2.452 374 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 374 I C -1.188 175.034 176.117 0.175 0.000 1.079 374 I CA -1.860 59.520 61.300 0.134 0.000 1.387 374 I CB 0.738 38.812 38.000 0.124 0.000 1.404 374 I HN -0.024 nan 8.210 nan 0.000 0.522 375 P HA 0.049 nan 4.420 nan 0.000 0.269 375 P C 0.389 177.445 177.300 -0.408 0.000 1.209 375 P CA -0.110 62.942 63.100 -0.081 0.000 0.776 375 P CB 0.904 32.596 31.700 -0.013 0.000 0.876 376 S N 1.657 116.919 115.700 -0.731 0.000 2.440 376 S HA -0.163 4.307 4.470 -0.000 0.000 0.240 376 S C 1.888 175.926 174.600 -0.936 0.000 1.014 376 S CA 1.896 59.177 58.200 -1.532 0.000 0.980 376 S CB -0.818 61.910 63.200 -0.787 0.000 0.775 376 S HN 0.746 nan 8.310 nan 0.000 0.499 377 S N 0.743 116.163 115.700 -0.467 0.000 2.474 377 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 377 S C 1.484 176.029 174.600 -0.091 0.000 0.997 377 S CA 0.663 58.698 58.200 -0.274 0.000 0.949 377 S CB -0.237 62.706 63.200 -0.429 0.000 0.766 377 S HN 0.305 nan 8.310 nan 0.000 0.517 378 M N 0.267 119.782 119.600 -0.141 0.000 2.441 378 M HA 0.371 4.851 4.480 -0.000 0.000 0.244 378 M C 1.191 177.508 176.300 0.029 0.000 1.122 378 M CA -0.099 55.183 55.300 -0.030 0.000 1.041 378 M CB -1.155 31.401 32.600 -0.074 0.000 1.438 378 M HN 0.377 nan 8.290 nan 0.000 0.484 379 F N 0.884 120.665 119.950 -0.281 0.000 2.046 379 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 379 F C 2.248 177.465 175.800 -0.971 0.000 1.123 379 F CA 1.154 58.790 58.000 -0.607 0.000 1.199 379 F CB -0.785 37.956 39.000 -0.431 0.000 0.972 379 F HN 0.141 nan 8.300 nan 0.000 0.474 380 T N -0.135 114.250 114.554 -0.281 0.000 2.962 380 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 380 T C 1.940 176.569 174.700 -0.118 0.000 1.088 380 T CA 0.639 62.648 62.100 -0.152 0.000 1.127 380 T CB -0.360 68.585 68.868 0.128 0.000 0.883 380 T HN 0.024 nan 8.240 nan 0.000 0.493 381 V N 1.371 121.200 119.914 -0.140 0.000 2.307 381 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 381 V C 2.351 178.371 176.094 -0.123 0.000 1.045 381 V CA 1.343 63.576 62.300 -0.112 0.000 1.024 381 V CB -0.501 31.272 31.823 -0.083 0.000 0.651 381 V HN 0.493 nan 8.190 nan 0.000 0.449 382 I N -0.748 119.703 120.570 -0.199 0.000 2.226 382 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 382 I C 2.332 178.374 176.117 -0.125 0.000 1.100 382 I CA 1.889 63.052 61.300 -0.228 0.000 1.374 382 I CB -0.409 37.455 38.000 -0.227 0.000 1.057 382 I HN 0.251 nan 8.210 nan 0.000 0.413 383 F N 0.728 120.548 119.950 -0.215 0.000 2.146 383 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 383 F C 2.735 178.431 175.800 -0.173 0.000 1.096 383 F CA 0.509 58.332 58.000 -0.294 0.000 1.275 383 F CB -0.441 38.406 39.000 -0.254 0.000 1.008 383 F HN 0.041 nan 8.300 nan 0.000 0.480 384 A N 0.283 123.160 122.820 0.096 0.000 1.933 384 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 384 A C 2.166 179.722 177.584 -0.046 0.000 1.175 384 A CA 1.494 53.558 52.037 0.046 0.000 0.628 384 A CB -0.791 18.352 19.000 0.239 0.000 0.814 384 A HN 0.468 nan 8.150 nan 0.000 0.444 385 M N -0.264 119.313 119.600 -0.038 0.000 2.065 385 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 385 M C 2.292 178.557 176.300 -0.059 0.000 1.069 385 M CA 1.988 57.251 55.300 -0.061 0.000 1.110 385 M CB -0.259 32.231 32.600 -0.184 0.000 1.328 385 M HN 0.398 nan 8.290 nan 0.000 0.405 386 A N 0.057 122.813 122.820 -0.106 0.000 1.930 386 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 386 A C 2.028 179.616 177.584 0.006 0.000 1.175 386 A CA 1.806 53.811 52.037 -0.054 0.000 0.627 386 A CB -0.675 18.268 19.000 -0.095 0.000 0.815 386 A HN 0.562 nan 8.150 nan 0.000 0.443 387 R N 0.110 120.495 120.500 -0.190 0.000 2.241 387 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 387 R C 1.809 177.689 176.300 -0.700 0.000 1.101 387 R CA 1.912 57.706 56.100 -0.509 0.000 0.995 387 R CB -1.466 28.347 30.300 -0.812 0.000 0.870 387 R HN 0.462 nan 8.270 nan 0.000 0.463 388 T N -0.534 113.816 114.554 -0.341 0.000 2.737 388 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 388 T C 1.695 176.450 174.700 0.092 0.000 1.040 388 T CA 1.548 63.669 62.100 0.036 0.000 1.142 388 T CB -0.407 68.569 68.868 0.181 0.000 0.861 388 T HN 0.147 nan 8.240 nan 0.000 0.456 389 V N 1.113 121.058 119.914 0.052 0.000 2.490 389 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 389 V C 2.474 178.580 176.094 0.021 0.000 1.061 389 V CA 2.239 64.556 62.300 0.028 0.000 1.064 389 V CB -0.992 30.799 31.823 -0.053 0.000 0.670 389 V HN 0.575 nan 8.190 nan 0.000 0.461 390 G N -1.163 107.626 108.800 -0.018 0.000 2.414 390 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 390 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 390 G C 1.320 176.415 174.900 0.326 0.000 1.188 390 G CA 0.866 46.009 45.100 0.071 0.000 0.783 390 G HN 0.565 nan 8.290 nan 0.000 0.537 391 W N 1.008 122.435 121.300 0.212 0.000 2.321 391 W HA 0.009 4.669 4.660 0.000 0.000 0.306 391 W C 2.534 179.186 176.519 0.222 0.000 1.217 391 W CA 0.311 57.776 57.345 0.201 0.000 1.257 391 W CB -1.018 28.510 29.460 0.114 0.000 1.145 391 W HN 0.193 nan 8.180 nan 0.000 0.509 392 I N 0.027 120.825 120.570 0.379 0.000 2.226 392 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 392 I C 2.552 178.859 176.117 0.317 0.000 1.100 392 I CA 1.485 62.971 61.300 0.310 0.000 1.374 392 I CB -0.938 37.157 38.000 0.158 0.000 1.057 392 I HN -0.161 nan 8.210 nan 0.000 0.413 393 A N 0.166 123.089 122.820 0.172 0.000 1.873 393 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 393 A C 2.232 179.833 177.584 0.028 0.000 1.186 393 A CA 1.437 53.491 52.037 0.028 0.000 0.616 393 A CB -0.916 18.023 19.000 -0.101 0.000 0.823 393 A HN 0.403 nan 8.150 nan 0.000 0.442 394 H N -2.565 116.609 119.070 0.173 0.000 2.321 394 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 394 H C 1.980 177.424 175.328 0.194 0.000 1.087 394 H CA 1.874 58.022 56.048 0.167 0.000 1.319 394 H CB -0.445 29.442 29.762 0.209 0.000 1.379 394 H HN 0.829 nan 8.280 nan 0.000 0.501 395 W N 2.248 123.670 121.300 0.202 0.000 2.338 395 W HA -0.196 4.464 4.660 0.000 0.000 0.304 395 W C 2.409 179.040 176.519 0.187 0.000 1.212 395 W CA 1.840 59.279 57.345 0.156 0.000 1.264 395 W CB -0.297 29.245 29.460 0.136 0.000 1.142 395 W HN -0.064 nan 8.180 nan 0.000 0.512 396 S N -0.018 115.706 115.700 0.040 0.000 2.368 396 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 396 S C 1.679 176.188 174.600 -0.151 0.000 1.029 396 S CA 1.550 59.619 58.200 -0.219 0.000 0.988 396 S CB -0.588 62.556 63.200 -0.093 0.000 0.838 396 S HN 0.501 nan 8.310 nan 0.000 0.462 397 E N 0.818 120.971 120.200 -0.078 0.000 2.150 397 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 397 E C 2.085 178.639 176.600 -0.077 0.000 0.985 397 E CA 0.766 57.120 56.400 -0.077 0.000 0.814 397 E CB -0.112 29.545 29.700 -0.071 0.000 0.752 397 E HN 0.338 nan 8.360 nan 0.000 0.466 398 M N 0.108 119.659 119.600 -0.081 0.000 2.175 398 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 398 M C 1.351 177.519 176.300 -0.221 0.000 1.063 398 M CA 1.789 57.011 55.300 -0.129 0.000 1.119 398 M CB -0.548 31.980 32.600 -0.121 0.000 1.377 398 M HN 0.199 nan 8.290 nan 0.000 0.415 399 H N 0.226 119.118 119.070 -0.297 0.000 2.261 399 H HA -0.095 4.462 4.556 0.000 0.000 0.301 399 H C 2.368 177.570 175.328 -0.210 0.000 1.067 399 H CA 3.072 58.931 56.048 -0.315 0.000 1.297 399 H CB -0.251 29.204 29.762 -0.511 0.000 1.377 399 H HN 0.565 nan 8.280 nan 0.000 0.492 400 S N 0.475 116.140 115.700 -0.058 0.000 2.402 400 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 400 S C 1.592 176.153 174.600 -0.064 0.000 1.030 400 S CA 1.602 59.761 58.200 -0.068 0.000 1.003 400 S CB -0.265 62.887 63.200 -0.081 0.000 0.813 400 S HN 0.323 nan 8.310 nan 0.000 0.477 401 D N 2.358 122.715 120.400 -0.072 0.000 2.120 401 D HA 0.111 4.751 4.640 -0.000 0.000 0.216 401 D C 1.609 177.872 176.300 -0.060 0.000 0.999 401 D CA 1.982 55.944 54.000 -0.064 0.000 0.903 401 D CB -0.737 40.022 40.800 -0.068 0.000 1.104 401 D HN 0.610 nan 8.370 nan 0.000 0.466 402 G N -2.364 106.392 108.800 -0.073 0.000 5.068 402 G HA2 0.099 4.059 3.960 -0.000 0.000 0.218 402 G HA3 0.099 4.059 3.960 -0.000 0.000 0.218 402 G C -0.033 174.819 174.900 -0.081 0.000 0.891 402 G CA -0.143 44.919 45.100 -0.064 0.000 0.776 402 G HN 0.051 nan 8.290 nan 0.000 0.284 403 M N 1.293 120.818 119.600 -0.125 0.000 2.175 403 M HA -0.126 4.354 4.480 -0.000 0.000 0.192 403 M C 0.380 176.613 176.300 -0.112 0.000 0.473 403 M CA 0.747 55.948 55.300 -0.166 0.000 0.414 403 M CB -1.407 31.102 32.600 -0.152 0.000 1.069 403 M HN 0.551 nan 8.290 nan 0.000 0.933 404 K N 0.871 121.212 120.400 -0.097 0.000 2.228 404 K HA 0.381 4.701 4.320 -0.000 0.000 0.284 404 K C 0.098 176.655 176.600 -0.071 0.000 1.088 404 K CA -0.121 56.124 56.287 -0.070 0.000 0.941 404 K CB -0.175 32.290 32.500 -0.059 0.000 1.158 404 K HN 0.567 nan 8.250 nan 0.000 0.438 405 I N 2.018 122.551 120.570 -0.060 0.000 2.845 405 I HA -0.151 4.019 4.170 -0.000 0.000 0.296 405 I C 0.735 176.826 176.117 -0.043 0.000 1.216 405 I CA 0.055 61.325 61.300 -0.050 0.000 1.438 405 I CB 0.331 38.311 38.000 -0.034 0.000 1.342 405 I HN 0.605 nan 8.210 nan 0.000 0.577 406 A N 7.931 130.726 122.820 -0.042 0.000 2.489 406 A HA 0.257 4.577 4.320 -0.000 0.000 0.289 406 A C 0.392 177.967 177.584 -0.016 0.000 1.216 406 A CA -0.087 51.928 52.037 -0.038 0.000 0.883 406 A CB -0.397 18.581 19.000 -0.037 0.000 1.110 406 A HN 0.789 nan 8.150 nan 0.000 0.523 407 R N 3.447 123.939 120.500 -0.013 0.000 2.644 407 R HA 0.260 4.600 4.340 -0.000 0.000 0.271 407 R C -2.391 173.907 176.300 -0.002 0.000 1.687 407 R CA -0.999 55.096 56.100 -0.007 0.000 1.655 407 R CB 1.003 31.294 30.300 -0.014 0.000 1.285 407 R HN 0.694 nan 8.270 nan 0.000 0.643 408 P HA 0.264 nan 4.420 nan 0.000 0.274 408 P C -0.401 176.891 177.300 -0.013 0.000 1.256 408 P CA -0.533 62.597 63.100 0.050 0.000 0.795 408 P CB 0.999 32.789 31.700 0.150 0.000 1.038 409 R N -0.041 120.434 120.500 -0.042 0.000 2.608 409 R HA 0.400 4.740 4.340 -0.000 0.000 0.255 409 R C 0.274 176.563 176.300 -0.018 0.000 1.086 409 R CA -0.497 55.528 56.100 -0.125 0.000 1.125 409 R CB 0.479 30.596 30.300 -0.304 0.000 1.193 409 R HN 0.700 nan 8.270 nan 0.000 0.553 410 Q N -0.089 119.708 119.800 -0.005 0.000 2.289 410 Q HA 0.357 4.697 4.340 -0.000 0.000 0.270 410 Q C -1.123 174.943 176.000 0.110 0.000 1.038 410 Q CA -0.670 55.181 55.803 0.081 0.000 0.812 410 Q CB 1.643 30.432 28.738 0.084 0.000 1.300 410 Q HN 0.450 nan 8.270 nan 0.000 0.427 411 L N 4.915 126.231 121.223 0.155 0.000 2.433 411 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 411 L C -1.210 175.703 176.870 0.071 0.000 1.120 411 L CA -0.346 54.536 54.840 0.069 0.000 0.879 411 L CB -0.048 41.950 42.059 -0.102 0.000 1.232 411 L HN 0.863 nan 8.230 nan 0.000 0.454 412 Y N 4.648 124.941 120.300 -0.010 0.000 2.442 412 Y HA 0.081 4.631 4.550 0.000 0.000 0.330 412 Y C 0.546 176.430 175.900 -0.027 0.000 1.129 412 Y CA 0.496 58.590 58.100 -0.010 0.000 1.365 412 Y CB 0.827 39.285 38.460 -0.004 0.000 1.233 412 Y HN 0.598 nan 8.280 nan 0.000 0.529 413 T N 4.456 118.579 114.554 -0.718 0.000 3.475 413 T HA 0.255 4.605 4.350 -0.000 0.000 0.310 413 T C 0.543 174.846 174.700 -0.661 0.000 0.963 413 T CA 0.050 61.836 62.100 -0.524 0.000 0.985 413 T CB -0.033 68.665 68.868 -0.283 0.000 1.198 413 T HN 0.862 nan 8.240 nan 0.000 0.508 414 G N 0.160 108.203 108.800 -1.262 0.000 2.531 414 G HA2 0.513 4.473 3.960 -0.000 0.000 0.253 414 G HA3 0.513 4.473 3.960 -0.000 0.000 0.253 414 G C -0.725 174.028 174.900 -0.245 0.000 1.439 414 G CA -0.609 44.103 45.100 -0.646 0.000 1.056 414 G HN 0.293 nan 8.290 nan 0.000 0.555 415 Y N 0.650 120.976 120.300 0.044 0.000 2.497 415 Y HA 0.232 4.782 4.550 -0.000 0.000 0.334 415 Y C 1.102 177.123 175.900 0.202 0.000 1.199 415 Y CA 0.248 58.411 58.100 0.106 0.000 1.425 415 Y CB 0.598 39.115 38.460 0.095 0.000 1.291 415 Y HN 0.406 nan 8.280 nan 0.000 0.562 416 E N 1.968 122.362 120.200 0.325 0.000 2.369 416 E HA 0.080 4.430 4.350 -0.000 0.000 0.255 416 E C -0.292 176.429 176.600 0.200 0.000 1.172 416 E CA -0.723 55.816 56.400 0.231 0.000 0.932 416 E CB 0.304 30.098 29.700 0.157 0.000 1.040 416 E HN 0.209 nan 8.360 nan 0.000 0.454 417 K N 2.167 122.640 120.400 0.121 0.000 2.453 417 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 417 K C -0.616 176.031 176.600 0.078 0.000 1.045 417 K CA 0.322 56.658 56.287 0.080 0.000 1.059 417 K CB 0.035 32.562 32.500 0.045 0.000 0.901 417 K HN 0.612 nan 8.250 nan 0.000 0.475 418 R N 2.412 122.949 120.500 0.061 0.000 2.744 418 R HA 0.388 4.728 4.340 -0.000 0.000 0.279 418 R C -0.932 175.395 176.300 0.044 0.000 0.977 418 R CA -0.997 55.127 56.100 0.038 0.000 0.906 418 R CB 1.142 31.437 30.300 -0.009 0.000 1.197 418 R HN 0.331 nan 8.270 nan 0.000 0.463 419 D N 1.678 122.101 120.400 0.039 0.000 2.372 419 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 419 D C -0.965 175.390 176.300 0.091 0.000 1.121 419 D CA 0.360 54.394 54.000 0.056 0.000 0.898 419 D CB 0.890 41.703 40.800 0.022 0.000 1.202 419 D HN 0.350 nan 8.370 nan 0.000 0.428 420 F N 1.570 121.501 119.950 -0.033 0.000 2.469 420 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 420 F C -0.483 175.301 175.800 -0.028 0.000 1.103 420 F CA -0.846 57.132 58.000 -0.036 0.000 0.979 420 F CB 1.339 40.319 39.000 -0.034 0.000 1.137 420 F HN -0.026 nan 8.300 nan 0.000 0.463 421 K N 4.215 123.986 120.400 -1.048 0.000 2.656 421 K HA 0.235 4.555 4.320 -0.000 0.000 0.253 421 K C -1.117 174.915 176.600 -0.947 0.000 1.002 421 K CA -0.382 55.422 56.287 -0.805 0.000 0.880 421 K CB 1.631 33.920 32.500 -0.352 0.000 1.232 421 K HN 0.537 nan 8.250 nan 0.000 0.456 422 S N 3.050 118.224 115.700 -0.877 0.000 2.737 422 S HA -0.069 4.401 4.470 -0.000 0.000 0.315 422 S C 0.799 175.266 174.600 -0.222 0.000 1.236 422 S CA 0.261 58.214 58.200 -0.412 0.000 1.093 422 S CB 0.101 63.241 63.200 -0.100 0.000 0.832 422 S HN 0.669 nan 8.310 nan 0.000 0.507 423 D N 3.512 123.823 120.400 -0.148 0.000 2.183 423 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 423 D C 1.097 177.370 176.300 -0.045 0.000 0.969 423 D CA 0.647 54.595 54.000 -0.086 0.000 0.842 423 D CB 0.008 40.778 40.800 -0.050 0.000 0.957 423 D HN 0.778 nan 8.370 nan 0.000 0.484 424 I N -1.956 118.602 120.570 -0.020 0.000 3.156 424 I HA 0.296 4.466 4.170 -0.000 0.000 0.306 424 I C 0.201 176.315 176.117 -0.005 0.000 1.048 424 I CA -0.636 60.663 61.300 -0.002 0.000 1.207 424 I CB 0.962 38.974 38.000 0.021 0.000 1.456 424 I HN -0.329 nan 8.210 nan 0.000 0.616 425 K N 2.573 122.973 120.400 0.000 0.000 3.262 425 K HA 0.463 4.783 4.320 -0.000 0.000 0.166 425 K C -0.791 175.812 176.600 0.006 0.000 1.091 425 K CA -0.470 55.817 56.287 -0.000 0.000 0.798 425 K CB 0.562 33.058 32.500 -0.007 0.000 0.953 425 K HN 0.858 nan 8.250 nan 0.000 0.588 426 R N 0.000 120.508 120.500 0.013 0.000 2.786 426 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 426 R CA 0.000 56.108 56.100 0.013 0.000 0.921 426 R CB 0.000 30.307 30.300 0.011 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535