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 2xi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL VTPCAAEEQK LPINALSNSL LRHHNLVYST TSRSACQRQK DATA SEQUENCE KVTFDRLQVL DSHYHDVLKE VKAAASKVKA NLLSVEEACS LTPPHSAKSK DATA SEQUENCE FGYGAKDVRC HARKAVAHIN SVWKDLLEDS VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS KLPLAVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVQAWKS KKTPMGFSYD TRCFDSTVTE SDIRTEEAIY QCCDLDPQAR DATA SEQUENCE VAIKSLTERL YVGGPLTNSR GENCGYRRCR ASGVLTTSCG NTLTCYIKAR DATA SEQUENCE AACRAAGLQD CTMLVCGDDL VVICESAGVQ EDAASLRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDGAGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMFAPTLW ARMILMTHFF SVLIARDQLE QALNCEIYGA DATA SEQUENCE CYSIEPLDLP PIIQRLHGLS AFSLHSYSPG EINRVAACLR KLGVPPLRAW DATA SEQUENCE RHRARSVRAR LLSRGGRAAI CGKYLFNWAV RTKLKLTPIA AAGRLDLSGW DATA SEQUENCE FTAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.049 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 M N 3.454 123.017 119.600 -0.061 0.000 2.200 2 M HA 0.243 4.668 4.480 -0.093 0.000 0.355 2 M C 1.948 178.139 176.300 -0.181 0.000 1.283 2 M CA 0.009 55.259 55.300 -0.082 0.000 1.124 2 M CB 0.540 33.111 32.600 -0.050 0.000 1.625 2 M HN 0.781 nan 8.290 nan 0.000 0.463 3 S N 2.764 118.297 115.700 -0.279 0.000 2.387 3 S HA -0.120 4.294 4.470 -0.093 0.000 0.230 3 S C 0.151 174.364 174.600 -0.645 0.000 1.035 3 S CA 1.073 58.996 58.200 -0.461 0.000 1.014 3 S CB -0.263 62.594 63.200 -0.572 0.000 0.836 3 S HN 0.660 nan 8.310 nan 0.000 0.466 4 Y N 0.553 120.673 120.300 -0.300 0.000 2.571 4 Y HA 0.578 5.097 4.550 -0.052 0.000 0.341 4 Y C -0.197 175.375 175.900 -0.548 0.000 1.076 4 Y CA -0.831 56.959 58.100 -0.516 0.000 1.029 4 Y CB 2.026 39.970 38.460 -0.859 0.000 1.308 4 Y HN 0.218 nan 8.280 nan 0.000 0.461 5 S N -0.058 115.379 115.700 -0.438 0.000 2.536 5 S HA 0.789 5.204 4.470 -0.093 0.000 0.298 5 S C -1.618 172.695 174.600 -0.478 0.000 1.083 5 S CA -0.779 57.214 58.200 -0.345 0.000 0.995 5 S CB 1.368 64.495 63.200 -0.121 0.000 1.058 5 S HN 0.608 nan 8.310 nan 0.000 0.488 6 W N 0.307 121.658 121.300 0.086 0.000 2.761 6 W HA 0.486 5.100 4.660 -0.078 0.000 0.340 6 W C 1.235 177.782 176.519 0.046 0.000 1.072 6 W CA -0.557 56.824 57.345 0.061 0.000 1.215 6 W CB 2.169 31.649 29.460 0.033 0.000 1.420 6 W HN 0.867 nan 8.180 nan 0.000 0.519 7 T N -2.460 112.273 114.554 0.298 0.000 3.051 7 T HA 0.319 4.613 4.350 -0.093 0.000 0.255 7 T C 1.429 176.213 174.700 0.140 0.000 1.085 7 T CA 0.802 63.005 62.100 0.171 0.000 1.109 7 T CB 0.103 69.051 68.868 0.133 0.000 0.921 7 T HN 1.236 nan 8.240 nan 0.000 0.488 8 G N 1.325 110.218 108.800 0.154 0.000 2.213 8 G HA2 0.007 3.911 3.960 -0.093 0.000 0.226 8 G HA3 0.007 3.911 3.960 -0.093 0.000 0.226 8 G C 0.366 175.291 174.900 0.042 0.000 0.992 8 G CA -0.139 45.005 45.100 0.073 0.000 0.632 8 G HN 1.114 nan 8.290 nan 0.000 0.511 9 A N 0.817 123.677 122.820 0.066 0.000 2.483 9 A HA 0.628 4.893 4.320 -0.093 0.000 0.238 9 A C 0.820 178.413 177.584 0.013 0.000 1.070 9 A CA 0.212 52.274 52.037 0.043 0.000 0.770 9 A CB 0.205 19.241 19.000 0.059 0.000 1.008 9 A HN 0.872 nan 8.150 nan 0.000 0.497 10 L N 1.933 123.152 121.223 -0.006 0.000 2.418 10 L HA 0.240 4.524 4.340 -0.093 0.000 0.265 10 L C -0.036 176.820 176.870 -0.024 0.000 1.143 10 L CA -0.785 54.033 54.840 -0.035 0.000 0.809 10 L CB 1.033 43.074 42.059 -0.029 0.000 1.124 10 L HN 0.428 nan 8.230 nan 0.000 0.456 11 V N 1.434 121.318 119.914 -0.051 0.000 2.446 11 V HA 0.101 4.165 4.120 -0.093 0.000 0.276 11 V C 0.609 176.699 176.094 -0.008 0.000 1.030 11 V CA -0.219 62.067 62.300 -0.023 0.000 1.033 11 V CB 0.590 32.387 31.823 -0.043 0.000 0.993 11 V HN 0.905 nan 8.190 nan 0.000 0.477 12 T N 5.083 119.642 114.554 0.009 0.000 2.925 12 T HA 0.662 4.956 4.350 -0.093 0.000 0.285 12 T C -2.587 172.130 174.700 0.028 0.000 1.021 12 T CA -2.154 59.955 62.100 0.015 0.000 1.042 12 T CB 2.123 70.999 68.868 0.014 0.000 1.037 12 T HN 0.456 nan 8.240 nan 0.000 0.481 13 P HA 0.293 nan 4.420 nan 0.000 0.276 13 P C 0.605 177.929 177.300 0.039 0.000 1.252 13 P CA -0.809 62.315 63.100 0.039 0.000 0.802 13 P CB 0.565 32.287 31.700 0.038 0.000 1.035 14 C N -1.345 117.982 119.300 0.046 0.000 3.104 14 C HA 0.835 5.239 4.460 -0.093 0.000 0.284 14 C C 0.591 175.604 174.990 0.038 0.000 1.326 14 C CA -0.265 58.777 59.018 0.041 0.000 1.725 14 C CB -1.129 26.641 27.740 0.050 0.000 2.156 14 C HN 0.694 nan 8.230 nan 0.000 0.638 15 A N 0.214 123.058 122.820 0.041 0.000 2.566 15 A HA 0.793 5.057 4.320 -0.093 0.000 0.290 15 A C -0.389 177.224 177.584 0.047 0.000 1.071 15 A CA 0.064 52.127 52.037 0.042 0.000 0.658 15 A CB -0.266 18.761 19.000 0.045 0.000 1.285 15 A HN 1.428 nan 8.150 nan 0.000 0.427 16 A N 0.068 122.918 122.820 0.050 0.000 2.520 16 A HA 0.517 4.781 4.320 -0.093 0.000 0.235 16 A C -0.017 177.611 177.584 0.074 0.000 1.065 16 A CA 0.535 52.607 52.037 0.058 0.000 0.764 16 A CB -0.232 18.801 19.000 0.056 0.000 1.002 16 A HN 0.635 nan 8.150 nan 0.000 0.502 17 E N 1.412 121.662 120.200 0.083 0.000 2.220 17 E HA 0.260 4.554 4.350 -0.093 0.000 0.256 17 E C -1.101 175.584 176.600 0.142 0.000 0.881 17 E CA -0.361 56.102 56.400 0.105 0.000 0.766 17 E CB 1.550 31.300 29.700 0.083 0.000 1.187 17 E HN 0.751 nan 8.360 nan 0.000 0.419 18 E N 2.049 122.373 120.200 0.207 0.000 2.360 18 E HA -0.001 4.293 4.350 -0.093 0.000 0.269 18 E C 0.391 177.202 176.600 0.351 0.000 1.022 18 E CA 0.278 56.835 56.400 0.263 0.000 0.887 18 E CB 1.008 30.886 29.700 0.297 0.000 0.990 18 E HN 0.494 nan 8.360 nan 0.000 0.426 19 Q N 1.573 121.552 119.800 0.298 0.000 2.324 19 Q HA 0.056 4.340 4.340 -0.093 0.000 0.207 19 Q C -0.142 176.118 176.000 0.433 0.000 0.928 19 Q CA 0.568 56.556 55.803 0.308 0.000 0.890 19 Q CB 0.523 29.383 28.738 0.204 0.000 1.001 19 Q HN 0.148 nan 8.270 nan 0.000 0.517 20 K N 1.021 121.644 120.400 0.372 0.000 2.203 20 K HA 0.272 4.536 4.320 -0.093 0.000 0.251 20 K C -0.702 176.010 176.600 0.186 0.000 0.944 20 K CA -1.078 55.417 56.287 0.347 0.000 0.829 20 K CB 1.513 34.146 32.500 0.221 0.000 1.125 20 K HN -0.024 nan 8.250 nan 0.000 0.430 21 L N 4.125 125.459 121.223 0.185 0.000 2.660 21 L HA 0.062 4.346 4.340 -0.093 0.000 0.272 21 L C -2.234 174.475 176.870 -0.268 0.000 1.194 21 L CA -0.569 54.132 54.840 -0.231 0.000 0.945 21 L CB -0.353 41.754 42.059 0.080 0.000 1.212 21 L HN 0.379 nan 8.230 nan 0.000 0.490 22 P HA 0.170 nan 4.420 nan 0.000 0.272 22 P C -0.571 176.556 177.300 -0.289 0.000 1.230 22 P CA -0.067 62.842 63.100 -0.319 0.000 0.788 22 P CB 0.470 31.965 31.700 -0.342 0.000 0.949 23 I N 2.589 122.992 120.570 -0.277 0.000 2.371 23 I HA 0.233 4.348 4.170 -0.093 0.000 0.290 23 I C 0.660 176.674 176.117 -0.172 0.000 1.028 23 I CA 0.078 61.209 61.300 -0.281 0.000 1.345 23 I CB 0.186 37.999 38.000 -0.312 0.000 1.407 23 I HN 0.367 nan 8.210 nan 0.000 0.501 24 N N 4.941 123.561 118.700 -0.133 0.000 2.324 24 N HA 0.293 4.977 4.740 -0.093 0.000 0.285 24 N C 0.165 175.641 175.510 -0.055 0.000 1.076 24 N CA -0.319 52.679 53.050 -0.086 0.000 0.864 24 N CB 2.156 40.594 38.487 -0.082 0.000 1.632 24 N HN 0.598 nan 8.380 nan 0.000 0.478 25 A N 3.657 126.453 122.820 -0.040 0.000 1.902 25 A HA -0.066 4.198 4.320 -0.093 0.000 0.217 25 A C 2.023 179.603 177.584 -0.008 0.000 1.181 25 A CA 1.144 53.165 52.037 -0.027 0.000 0.623 25 A CB -0.483 18.502 19.000 -0.026 0.000 0.818 25 A HN 0.691 nan 8.150 nan 0.000 0.443 26 L N 0.302 121.525 121.223 0.000 0.000 2.056 26 L HA -0.179 4.105 4.340 -0.093 0.000 0.207 26 L C 3.056 179.985 176.870 0.098 0.000 1.078 26 L CA 1.609 56.472 54.840 0.037 0.000 0.749 26 L CB -0.475 41.587 42.059 0.005 0.000 0.901 26 L HN 0.608 nan 8.230 nan 0.000 0.433 27 S N -0.575 115.151 115.700 0.044 0.000 2.383 27 S HA -0.204 4.210 4.470 -0.093 0.000 0.227 27 S C 1.706 176.306 174.600 0.000 0.000 1.026 27 S CA 1.410 59.623 58.200 0.023 0.000 0.981 27 S CB -0.727 62.466 63.200 -0.012 0.000 0.818 27 S HN 0.409 nan 8.310 nan 0.000 0.472 28 N N 2.355 121.056 118.700 0.001 0.000 2.205 28 N HA -0.141 4.543 4.740 -0.093 0.000 0.186 28 N C 1.789 177.304 175.510 0.009 0.000 1.015 28 N CA 1.588 54.645 53.050 0.012 0.000 0.862 28 N CB -0.426 38.062 38.487 0.002 0.000 0.986 28 N HN 0.635 nan 8.380 nan 0.000 0.429 29 S N -0.736 114.973 115.700 0.014 0.000 2.447 29 S HA -0.095 4.319 4.470 -0.093 0.000 0.233 29 S C 1.784 176.405 174.600 0.035 0.000 1.006 29 S CA 0.609 58.809 58.200 0.000 0.000 0.957 29 S CB -0.345 62.864 63.200 0.016 0.000 0.773 29 S HN 0.353 nan 8.310 nan 0.000 0.507 30 L N 0.938 122.170 121.223 0.016 0.000 2.084 30 L HA 0.456 4.740 4.340 -0.093 0.000 0.202 30 L C 0.060 176.972 176.870 0.069 0.000 1.074 30 L CA 1.068 55.915 54.840 0.012 0.000 0.757 30 L CB -0.303 41.453 42.059 -0.505 0.000 0.918 30 L HN 0.610 nan 8.230 nan 0.000 0.444 31 L N -3.489 117.737 121.223 0.005 0.000 2.482 31 L HA 0.536 4.820 4.340 -0.093 0.000 0.263 31 L C 0.123 177.006 176.870 0.022 0.000 0.957 31 L CA -0.412 54.430 54.840 0.004 0.000 0.836 31 L CB 1.825 43.887 42.059 0.005 0.000 1.324 31 L HN -0.033 nan 8.230 nan 0.000 0.406 32 R N 0.119 120.605 120.500 -0.023 0.000 2.335 32 R HA 0.252 4.536 4.340 -0.093 0.000 0.210 32 R C -0.138 176.266 176.300 0.174 0.000 0.892 32 R CA 0.072 56.215 56.100 0.072 0.000 1.048 32 R CB 0.108 30.427 30.300 0.031 0.000 1.067 32 R HN 0.753 nan 8.270 nan 0.000 0.524 33 H N 1.189 120.274 119.070 0.025 0.000 2.768 33 H HA 0.018 4.518 4.556 -0.093 0.000 0.219 33 H C 0.795 176.090 175.328 -0.056 0.000 1.898 33 H CA -0.411 55.603 56.048 -0.057 0.000 1.313 33 H CB -0.021 29.727 29.762 -0.023 0.000 1.701 33 H HN 0.413 nan 8.280 nan 0.000 0.534 34 H N -1.024 118.137 119.070 0.152 0.000 2.489 34 H HA -0.084 4.416 4.556 -0.093 0.000 0.293 34 H C 1.394 176.796 175.328 0.123 0.000 1.066 34 H CA 0.781 56.895 56.048 0.110 0.000 1.305 34 H CB 0.035 29.829 29.762 0.054 0.000 1.386 34 H HN 0.323 nan 8.280 nan 0.000 0.551 35 N N 0.561 119.146 118.700 -0.191 0.000 2.512 35 N HA -0.035 4.650 4.740 -0.093 0.000 0.183 35 N C 1.262 176.815 175.510 0.073 0.000 1.073 35 N CA 0.657 53.694 53.050 -0.021 0.000 0.911 35 N CB 0.136 38.550 38.487 -0.120 0.000 0.964 35 N HN 0.479 nan 8.380 nan 0.000 0.447 36 L N 0.015 121.297 121.223 0.098 0.000 2.509 36 L HA 0.125 4.409 4.340 -0.093 0.000 0.222 36 L C 0.196 177.227 176.870 0.268 0.000 1.123 36 L CA 0.197 55.129 54.840 0.153 0.000 0.856 36 L CB 0.270 42.411 42.059 0.136 0.000 0.985 36 L HN -0.175 nan 8.230 nan 0.000 0.456 37 V N 0.377 120.463 119.914 0.287 0.000 2.394 37 V HA 0.288 4.352 4.120 -0.093 0.000 0.282 37 V C -0.605 175.759 176.094 0.450 0.000 1.031 37 V CA -0.645 61.853 62.300 0.330 0.000 0.881 37 V CB 0.897 32.894 31.823 0.290 0.000 0.982 37 V HN 0.184 nan 8.190 nan 0.000 0.451 38 Y N 2.053 122.509 120.300 0.260 0.000 2.581 38 Y HA 0.818 5.311 4.550 -0.095 0.000 0.345 38 Y C -0.312 175.633 175.900 0.076 0.000 1.036 38 Y CA -1.104 57.146 58.100 0.249 0.000 1.042 38 Y CB 1.957 40.524 38.460 0.179 0.000 1.289 38 Y HN 0.428 nan 8.280 nan 0.000 0.471 39 S N 1.595 117.301 115.700 0.009 0.000 2.475 39 S HA 0.471 4.885 4.470 -0.093 0.000 0.298 39 S C -0.381 174.257 174.600 0.063 0.000 1.119 39 S CA -0.354 57.665 58.200 -0.301 0.000 1.085 39 S CB 0.454 63.284 63.200 -0.617 0.000 1.028 39 S HN 1.025 nan 8.310 nan 0.000 0.489 40 T N 2.210 116.800 114.554 0.060 0.000 2.926 40 T HA 0.493 4.788 4.350 -0.093 0.000 0.307 40 T C 0.431 175.181 174.700 0.084 0.000 1.059 40 T CA -0.167 62.039 62.100 0.177 0.000 1.122 40 T CB 0.591 69.580 68.868 0.201 0.000 0.972 40 T HN 0.827 nan 8.240 nan 0.000 0.545 41 T N -1.983 112.628 114.554 0.095 0.000 2.812 41 T HA 0.487 4.781 4.350 -0.093 0.000 0.294 41 T C 1.391 176.120 174.700 0.049 0.000 1.159 41 T CA -0.250 61.889 62.100 0.064 0.000 1.008 41 T CB 1.186 70.098 68.868 0.074 0.000 1.289 41 T HN 0.786 nan 8.240 nan 0.000 0.514 42 S N 0.085 115.807 115.700 0.038 0.000 2.465 42 S HA -0.155 4.259 4.470 -0.093 0.000 0.241 42 S C 1.781 176.386 174.600 0.008 0.000 1.000 42 S CA 0.709 58.921 58.200 0.020 0.000 0.964 42 S CB -0.740 62.472 63.200 0.020 0.000 0.763 42 S HN 0.734 nan 8.310 nan 0.000 0.512 43 R N 1.531 122.043 120.500 0.020 0.000 2.159 43 R HA -0.034 4.250 4.340 -0.093 0.000 0.237 43 R C 2.142 178.440 176.300 -0.003 0.000 1.131 43 R CA 1.501 57.608 56.100 0.011 0.000 0.982 43 R CB -0.413 29.902 30.300 0.025 0.000 0.868 43 R HN 0.730 nan 8.270 nan 0.000 0.453 44 S N -0.995 114.707 115.700 0.004 0.000 2.557 44 S HA 0.280 4.694 4.470 -0.093 0.000 0.223 44 S C 1.654 176.233 174.600 -0.034 0.000 0.969 44 S CA 0.068 58.262 58.200 -0.009 0.000 0.927 44 S CB 1.005 64.214 63.200 0.015 0.000 0.806 44 S HN 0.263 nan 8.310 nan 0.000 0.489 45 A N 1.029 123.820 122.820 -0.048 0.000 1.940 45 A HA -0.067 4.197 4.320 -0.093 0.000 0.219 45 A C 2.251 179.738 177.584 -0.162 0.000 1.176 45 A CA 1.549 53.533 52.037 -0.089 0.000 0.631 45 A CB -1.482 17.464 19.000 -0.090 0.000 0.814 45 A HN 0.709 nan 8.150 nan 0.000 0.446 46 C N -1.069 118.135 119.300 -0.160 0.000 2.425 46 C HA -0.114 4.290 4.460 -0.093 0.000 0.277 46 C C 2.809 177.698 174.990 -0.169 0.000 1.280 46 C CA 1.235 60.127 59.018 -0.209 0.000 1.744 46 C CB -1.265 26.383 27.740 -0.153 0.000 1.989 46 C HN 0.786 nan 8.230 nan 0.000 0.491 47 Q N 0.715 120.453 119.800 -0.104 0.000 2.084 47 Q HA -0.233 4.051 4.340 -0.093 0.000 0.202 47 Q C 2.385 178.349 176.000 -0.060 0.000 0.978 47 Q CA 1.568 57.331 55.803 -0.067 0.000 0.844 47 Q CB -0.134 28.579 28.738 -0.042 0.000 0.898 47 Q HN 0.501 nan 8.270 nan 0.000 0.426 48 R N 0.464 120.924 120.500 -0.068 0.000 2.075 48 R HA -0.103 4.181 4.340 -0.093 0.000 0.232 48 R C 2.079 178.333 176.300 -0.076 0.000 1.126 48 R CA 1.954 58.029 56.100 -0.043 0.000 0.963 48 R CB -0.253 30.030 30.300 -0.028 0.000 0.858 48 R HN 0.384 nan 8.270 nan 0.000 0.435 49 Q N 0.048 119.718 119.800 -0.217 0.000 2.096 49 Q HA -0.220 4.064 4.340 -0.093 0.000 0.204 49 Q C 1.972 177.897 176.000 -0.126 0.000 0.982 49 Q CA 2.088 57.669 55.803 -0.370 0.000 0.850 49 Q CB -0.223 27.942 28.738 -0.955 0.000 0.901 49 Q HN 0.308 nan 8.270 nan 0.000 0.422 50 K N 1.199 121.537 120.400 -0.102 0.000 2.057 50 K HA -0.195 4.069 4.320 -0.093 0.000 0.207 50 K C 2.068 178.740 176.600 0.119 0.000 1.049 50 K CA 1.278 57.577 56.287 0.020 0.000 0.931 50 K CB 0.002 32.499 32.500 -0.005 0.000 0.714 50 K HN -0.032 nan 8.250 nan 0.000 0.440 51 K N 0.757 121.217 120.400 0.100 0.000 2.097 51 K HA -0.085 4.179 4.320 -0.093 0.000 0.205 51 K C 1.725 178.507 176.600 0.303 0.000 1.050 51 K CA 1.475 57.858 56.287 0.160 0.000 0.938 51 K CB 0.109 32.673 32.500 0.108 0.000 0.718 51 K HN 0.228 nan 8.250 nan 0.000 0.442 52 V N -1.159 118.916 119.914 0.268 0.000 3.623 52 V HA 0.116 4.181 4.120 -0.093 0.000 0.271 52 V C 0.135 176.376 176.094 0.246 0.000 1.248 52 V CA 0.110 62.605 62.300 0.326 0.000 1.156 52 V CB 0.101 32.069 31.823 0.241 0.000 0.870 52 V HN -0.013 nan 8.190 nan 0.000 0.453 53 T N 4.307 119.058 114.554 0.328 0.000 2.753 53 T HA 0.726 5.020 4.350 -0.093 0.000 0.297 53 T C -0.759 174.113 174.700 0.286 0.000 0.981 53 T CA -0.041 62.226 62.100 0.278 0.000 0.956 53 T CB 0.273 69.415 68.868 0.456 0.000 0.936 53 T HN 0.627 nan 8.240 nan 0.000 0.463 54 F N -0.105 119.943 119.950 0.164 0.000 2.773 54 F HA 0.647 5.139 4.527 -0.059 0.000 0.314 54 F C -1.047 174.788 175.800 0.057 0.000 1.160 54 F CA -1.712 56.346 58.000 0.097 0.000 0.920 54 F CB 0.656 39.704 39.000 0.080 0.000 1.323 54 F HN 0.209 nan 8.300 nan 0.000 0.457 55 D N 0.831 121.407 120.400 0.294 0.000 2.350 55 D HA 0.402 4.986 4.640 -0.093 0.000 0.249 55 D C -0.838 175.604 176.300 0.236 0.000 1.119 55 D CA -0.009 54.090 54.000 0.166 0.000 0.886 55 D CB 0.880 41.748 40.800 0.113 0.000 1.195 55 D HN 0.557 nan 8.370 nan 0.000 0.437 56 R N 2.477 123.053 120.500 0.126 0.000 2.295 56 R HA 0.493 4.777 4.340 -0.093 0.000 0.324 56 R C -0.910 175.423 176.300 0.055 0.000 0.968 56 R CA -0.839 55.334 56.100 0.122 0.000 0.837 56 R CB 1.078 31.417 30.300 0.064 0.000 1.133 56 R HN 0.356 nan 8.270 nan 0.000 0.450 57 L N 1.957 123.210 121.223 0.049 0.000 2.307 57 L HA 0.482 4.766 4.340 -0.093 0.000 0.284 57 L C -0.951 175.922 176.870 0.004 0.000 1.023 57 L CA -0.067 54.783 54.840 0.017 0.000 0.810 57 L CB 1.564 43.631 42.059 0.012 0.000 1.231 57 L HN 0.623 nan 8.230 nan 0.000 0.423 58 Q N 3.547 123.340 119.800 -0.012 0.000 2.304 58 Q HA 0.639 4.923 4.340 -0.093 0.000 0.270 58 Q C -1.983 173.998 176.000 -0.033 0.000 1.035 58 Q CA -0.635 55.154 55.803 -0.025 0.000 0.781 58 Q CB 2.216 30.922 28.738 -0.053 0.000 1.261 58 Q HN 0.575 nan 8.270 nan 0.000 0.444 59 V N 5.794 125.699 119.914 -0.016 0.000 2.376 59 V HA 0.400 4.464 4.120 -0.093 0.000 0.287 59 V C -0.431 175.671 176.094 0.013 0.000 1.015 59 V CA -0.562 61.731 62.300 -0.012 0.000 0.834 59 V CB 1.304 33.121 31.823 -0.010 0.000 1.001 59 V HN 0.726 nan 8.190 nan 0.000 0.428 60 L N 5.275 126.453 121.223 -0.074 0.000 2.325 60 L HA 0.685 4.970 4.340 -0.093 0.000 0.279 60 L C -0.081 176.790 176.870 0.000 0.000 1.054 60 L CA -0.453 54.265 54.840 -0.203 0.000 0.804 60 L CB 1.510 43.211 42.059 -0.597 0.000 1.200 60 L HN 0.724 nan 8.230 nan 0.000 0.436 61 D N -0.504 119.950 120.400 0.090 0.000 2.727 61 D HA 0.235 4.819 4.640 -0.093 0.000 0.264 61 D C 0.798 177.209 176.300 0.185 0.000 1.101 61 D CA -0.228 53.866 54.000 0.157 0.000 1.122 61 D CB 0.699 41.596 40.800 0.161 0.000 1.390 61 D HN 0.377 nan 8.370 nan 0.000 0.606 62 S N -1.372 114.395 115.700 0.111 0.000 2.383 62 S HA -0.230 4.184 4.470 -0.093 0.000 0.227 62 S C 1.577 176.211 174.600 0.057 0.000 1.026 62 S CA 0.930 59.172 58.200 0.070 0.000 0.981 62 S CB -0.856 62.307 63.200 -0.061 0.000 0.818 62 S HN 0.490 nan 8.310 nan 0.000 0.472 63 H N -0.059 119.081 119.070 0.117 0.000 2.353 63 H HA -0.042 4.457 4.556 -0.095 0.000 0.300 63 H C 1.946 177.284 175.328 0.015 0.000 1.090 63 H CA 1.716 57.810 56.048 0.078 0.000 1.327 63 H CB -0.844 28.983 29.762 0.109 0.000 1.383 63 H HN 0.668 nan 8.280 nan 0.000 0.508 64 Y N 1.338 121.630 120.300 -0.014 0.000 2.128 64 Y HA -0.262 4.237 4.550 -0.085 0.000 0.284 64 Y C 2.696 178.448 175.900 -0.248 0.000 1.154 64 Y CA 1.760 59.673 58.100 -0.312 0.000 1.149 64 Y CB -0.243 37.841 38.460 -0.627 0.000 0.976 64 Y HN 0.236 nan 8.280 nan 0.000 0.505 65 H N -0.312 118.839 119.070 0.134 0.000 2.423 65 H HA -0.111 4.390 4.556 -0.093 0.000 0.297 65 H C 1.645 176.951 175.328 -0.037 0.000 1.075 65 H CA 1.478 57.560 56.048 0.057 0.000 1.342 65 H CB -0.227 29.597 29.762 0.103 0.000 1.395 65 H HN 0.476 nan 8.280 nan 0.000 0.530 66 D N 0.240 120.690 120.400 0.083 0.000 2.117 66 D HA -0.106 4.478 4.640 -0.093 0.000 0.197 66 D C 2.410 178.700 176.300 -0.017 0.000 0.987 66 D CA 0.570 54.596 54.000 0.044 0.000 0.829 66 D CB -0.221 40.624 40.800 0.075 0.000 0.961 66 D HN 0.116 nan 8.370 nan 0.000 0.460 67 V N 1.021 120.880 119.914 -0.091 0.000 2.358 67 V HA -0.189 3.875 4.120 -0.093 0.000 0.246 67 V C 2.451 178.442 176.094 -0.171 0.000 1.047 67 V CA 0.938 63.148 62.300 -0.150 0.000 1.035 67 V CB -0.412 31.258 31.823 -0.255 0.000 0.658 67 V HN 0.132 nan 8.190 nan 0.000 0.452 68 L N 0.273 121.323 121.223 -0.287 0.000 2.042 68 L HA -0.181 4.103 4.340 -0.093 0.000 0.210 68 L C 2.392 179.219 176.870 -0.071 0.000 1.076 68 L CA 1.965 56.673 54.840 -0.220 0.000 0.749 68 L CB -0.759 41.146 42.059 -0.257 0.000 0.893 68 L HN 0.227 nan 8.230 nan 0.000 0.432 69 K N -0.459 119.922 120.400 -0.030 0.000 2.057 69 K HA -0.193 4.071 4.320 -0.093 0.000 0.207 69 K C 1.929 178.528 176.600 -0.001 0.000 1.049 69 K CA 1.861 58.147 56.287 -0.002 0.000 0.931 69 K CB -0.211 32.297 32.500 0.014 0.000 0.714 69 K HN 0.519 nan 8.250 nan 0.000 0.440 70 E N 0.515 120.714 120.200 -0.001 0.000 2.085 70 E HA -0.172 4.122 4.350 -0.093 0.000 0.194 70 E C 2.083 178.696 176.600 0.021 0.000 0.994 70 E CA 1.233 57.643 56.400 0.016 0.000 0.801 70 E CB -0.090 29.628 29.700 0.030 0.000 0.743 70 E HN 0.032 nan 8.360 nan 0.000 0.453 71 V N 1.633 121.558 119.914 0.019 0.000 2.343 71 V HA -0.256 3.808 4.120 -0.093 0.000 0.247 71 V C 2.108 178.201 176.094 -0.002 0.000 1.051 71 V CA 1.761 64.074 62.300 0.022 0.000 1.036 71 V CB -0.357 31.483 31.823 0.029 0.000 0.654 71 V HN 0.201 nan 8.190 nan 0.000 0.451 72 K N 0.209 120.605 120.400 -0.007 0.000 2.097 72 K HA -0.091 4.173 4.320 -0.093 0.000 0.205 72 K C 2.303 178.903 176.600 0.000 0.000 1.050 72 K CA 1.361 57.645 56.287 -0.005 0.000 0.938 72 K CB -0.384 32.113 32.500 -0.004 0.000 0.718 72 K HN 0.471 nan 8.250 nan 0.000 0.442 73 A N 1.677 124.499 122.820 0.003 0.000 1.902 73 A HA -0.125 4.139 4.320 -0.093 0.000 0.217 73 A C 2.387 179.972 177.584 0.001 0.000 1.181 73 A CA 1.887 53.926 52.037 0.004 0.000 0.623 73 A CB -0.640 18.365 19.000 0.007 0.000 0.818 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 A N -0.327 122.492 122.820 -0.002 0.000 1.930 74 A HA 0.243 4.507 4.320 -0.093 0.000 0.217 74 A C 2.436 180.010 177.584 -0.018 0.000 1.175 74 A CA 1.772 53.803 52.037 -0.011 0.000 0.627 74 A CB -0.862 18.127 19.000 -0.019 0.000 0.815 74 A HN 1.037 nan 8.150 nan 0.000 0.443 75 A N 0.448 123.259 122.820 -0.014 0.000 2.015 75 A HA -0.057 4.207 4.320 -0.093 0.000 0.219 75 A C 2.358 179.943 177.584 0.001 0.000 1.163 75 A CA 1.972 54.004 52.037 -0.008 0.000 0.646 75 A CB -0.865 18.138 19.000 0.005 0.000 0.806 75 A HN 1.012 nan 8.150 nan 0.000 0.448 76 S N -0.240 115.461 115.700 0.003 0.000 2.547 76 S HA -0.056 4.358 4.470 -0.093 0.000 0.235 76 S C 1.378 175.979 174.600 0.003 0.000 0.980 76 S CA 1.112 59.316 58.200 0.007 0.000 0.941 76 S CB -0.298 62.906 63.200 0.007 0.000 0.763 76 S HN 0.632 nan 8.310 nan 0.000 0.532 77 K N 0.712 121.111 120.400 -0.003 0.000 2.426 77 K HA 0.241 4.505 4.320 -0.093 0.000 0.193 77 K C -0.251 176.344 176.600 -0.008 0.000 1.028 77 K CA 0.015 56.298 56.287 -0.005 0.000 1.047 77 K CB 0.280 32.775 32.500 -0.009 0.000 0.821 77 K HN 0.257 nan 8.250 nan 0.000 0.513 78 V N 2.329 122.238 119.914 -0.008 0.000 2.509 78 V HA 0.132 4.196 4.120 -0.093 0.000 0.284 78 V C -0.075 176.018 176.094 -0.003 0.000 1.047 78 V CA -0.626 61.666 62.300 -0.013 0.000 0.952 78 V CB 1.323 33.133 31.823 -0.020 0.000 0.988 78 V HN 0.074 nan 8.190 nan 0.000 0.469 79 K N 3.604 124.001 120.400 -0.004 0.000 2.274 79 K HA 0.779 5.043 4.320 -0.093 0.000 0.262 79 K C -0.761 175.840 176.600 0.001 0.000 0.961 79 K CA -0.447 55.842 56.287 0.003 0.000 0.833 79 K CB 1.576 34.079 32.500 0.004 0.000 1.102 79 K HN 0.816 nan 8.250 nan 0.000 0.436 80 A N 4.012 126.836 122.820 0.008 0.000 2.365 80 A HA 0.481 4.745 4.320 -0.093 0.000 0.318 80 A C -1.280 176.317 177.584 0.022 0.000 1.091 80 A CA -0.987 51.055 52.037 0.007 0.000 0.763 80 A CB 0.889 19.888 19.000 -0.002 0.000 1.248 80 A HN 0.934 nan 8.150 nan 0.000 0.442 81 N N 0.504 119.220 118.700 0.027 0.000 2.466 81 N HA 0.569 5.253 4.740 -0.093 0.000 0.294 81 N C -0.834 174.700 175.510 0.039 0.000 1.129 81 N CA -0.661 52.407 53.050 0.030 0.000 0.931 81 N CB 1.460 39.961 38.487 0.023 0.000 1.193 81 N HN 0.603 nan 8.380 nan 0.000 0.500 82 L N 1.734 122.974 121.223 0.029 0.000 2.426 82 L HA 0.164 4.448 4.340 -0.093 0.000 0.271 82 L C -0.434 176.418 176.870 -0.031 0.000 1.169 82 L CA -0.430 54.415 54.840 0.008 0.000 0.836 82 L CB 0.355 42.407 42.059 -0.011 0.000 1.112 82 L HN 0.300 nan 8.230 nan 0.000 0.465 83 L N 2.225 123.415 121.223 -0.054 0.000 2.375 83 L HA 0.268 4.552 4.340 -0.093 0.000 0.271 83 L C 0.507 177.267 176.870 -0.183 0.000 1.107 83 L CA 0.318 55.104 54.840 -0.090 0.000 0.806 83 L CB 1.612 43.625 42.059 -0.078 0.000 1.146 83 L HN 0.711 nan 8.230 nan 0.000 0.447 84 S N 1.087 116.682 115.700 -0.174 0.000 2.600 84 S HA 0.214 4.628 4.470 -0.093 0.000 0.265 84 S C 1.304 175.747 174.600 -0.262 0.000 1.325 84 S CA -0.712 57.354 58.200 -0.223 0.000 1.002 84 S CB 0.812 63.906 63.200 -0.177 0.000 0.921 84 S HN 0.330 nan 8.310 nan 0.000 0.554 85 V N 1.616 121.350 119.914 -0.300 0.000 2.332 85 V HA -0.180 3.884 4.120 -0.093 0.000 0.248 85 V C 2.604 178.516 176.094 -0.304 0.000 1.055 85 V CA 2.394 64.518 62.300 -0.292 0.000 1.038 85 V CB -1.387 30.268 31.823 -0.280 0.000 0.651 85 V HN 0.854 nan 8.190 nan 0.000 0.450 86 E N 0.237 120.220 120.200 -0.362 0.000 2.077 86 E HA -0.206 4.088 4.350 -0.093 0.000 0.193 86 E C 2.189 178.631 176.600 -0.264 0.000 0.989 86 E CA 1.471 57.552 56.400 -0.532 0.000 0.800 86 E CB -0.325 29.094 29.700 -0.468 0.000 0.746 86 E HN 0.687 nan 8.360 nan 0.000 0.452 87 E N 0.260 120.351 120.200 -0.181 0.000 2.077 87 E HA -0.179 4.115 4.350 -0.093 0.000 0.193 87 E C 2.063 178.573 176.600 -0.150 0.000 0.989 87 E CA 1.056 57.379 56.400 -0.128 0.000 0.800 87 E CB -0.199 29.428 29.700 -0.122 0.000 0.746 87 E HN 0.285 nan 8.360 nan 0.000 0.452 88 A N 0.816 123.533 122.820 -0.171 0.000 1.902 88 A HA -0.192 4.072 4.320 -0.093 0.000 0.217 88 A C 2.436 179.950 177.584 -0.118 0.000 1.181 88 A CA 1.171 53.110 52.037 -0.163 0.000 0.623 88 A CB -0.899 18.015 19.000 -0.143 0.000 0.818 88 A HN 0.370 nan 8.150 nan 0.000 0.443 89 C N -0.571 118.674 119.300 -0.092 0.000 2.401 89 C HA -0.099 4.305 4.460 -0.093 0.000 0.276 89 C C 3.143 178.147 174.990 0.023 0.000 1.233 89 C CA 1.527 60.541 59.018 -0.008 0.000 1.753 89 C CB -1.274 26.501 27.740 0.058 0.000 2.029 89 C HN 0.598 nan 8.230 nan 0.000 0.478 90 S N 0.422 116.151 115.700 0.048 0.000 2.515 90 S HA 0.062 4.476 4.470 -0.093 0.000 0.231 90 S C 1.385 175.977 174.600 -0.013 0.000 0.987 90 S CA 0.706 58.928 58.200 0.037 0.000 0.936 90 S CB -0.235 63.002 63.200 0.061 0.000 0.766 90 S HN 0.590 nan 8.310 nan 0.000 0.528 91 L N 1.187 122.353 121.223 -0.095 0.000 2.591 91 L HA 0.092 4.376 4.340 -0.093 0.000 0.228 91 L C 0.303 177.101 176.870 -0.121 0.000 1.133 91 L CA 0.290 55.035 54.840 -0.157 0.000 0.880 91 L CB -0.296 41.554 42.059 -0.349 0.000 1.033 91 L HN 0.098 nan 8.230 nan 0.000 0.450 92 T N 1.753 116.244 114.554 -0.105 0.000 2.794 92 T HA 0.224 4.519 4.350 -0.093 0.000 0.296 92 T C -2.318 172.227 174.700 -0.259 0.000 0.949 92 T CA -1.139 60.874 62.100 -0.144 0.000 1.101 92 T CB 1.052 69.859 68.868 -0.101 0.000 0.905 92 T HN -0.138 nan 8.240 nan 0.000 0.516 93 P HA 0.181 nan 4.420 nan 0.000 0.271 93 P C -1.936 174.984 177.300 -0.633 0.000 1.216 93 P CA -1.527 61.207 63.100 -0.611 0.000 0.776 93 P CB 0.214 31.454 31.700 -0.767 0.000 0.881 94 P HA -0.164 nan 4.420 nan 0.000 0.221 94 P C 0.846 178.018 177.300 -0.212 0.000 1.145 94 P CA 1.543 64.430 63.100 -0.354 0.000 0.795 94 P CB -0.405 31.133 31.700 -0.269 0.000 0.775 95 H N -3.400 115.582 119.070 -0.147 0.000 2.517 95 H HA 0.300 4.800 4.556 -0.094 0.000 0.282 95 H C 0.326 175.594 175.328 -0.101 0.000 1.023 95 H CA -0.216 55.772 56.048 -0.099 0.000 1.169 95 H CB -0.227 29.483 29.762 -0.087 0.000 1.454 95 H HN -0.079 nan 8.280 nan 0.000 0.556 96 S N 1.069 116.595 115.700 -0.290 0.000 2.560 96 S HA 0.361 4.776 4.470 -0.093 0.000 0.284 96 S C 0.610 175.148 174.600 -0.103 0.000 1.327 96 S CA -0.183 57.896 58.200 -0.202 0.000 1.055 96 S CB 0.172 63.250 63.200 -0.204 0.000 0.868 96 S HN 0.656 nan 8.310 nan 0.000 0.506 97 A N 4.666 127.420 122.820 -0.111 0.000 2.540 97 A HA 0.253 4.517 4.320 -0.093 0.000 0.239 97 A C 0.529 178.102 177.584 -0.018 0.000 1.061 97 A CA -0.201 51.800 52.037 -0.061 0.000 0.758 97 A CB -0.180 18.763 19.000 -0.094 0.000 0.991 97 A HN 0.877 nan 8.150 nan 0.000 0.502 98 K N 2.027 122.417 120.400 -0.018 0.000 2.276 98 K HA 0.326 4.590 4.320 -0.093 0.000 0.259 98 K C 0.316 176.862 176.600 -0.090 0.000 1.001 98 K CA 0.045 56.298 56.287 -0.056 0.000 0.927 98 K CB 0.387 32.853 32.500 -0.057 0.000 0.969 98 K HN 0.431 nan 8.250 nan 0.000 0.490 99 S N 0.376 115.926 115.700 -0.250 0.000 2.580 99 S HA 0.075 4.489 4.470 -0.093 0.000 0.274 99 S C 0.520 174.949 174.600 -0.286 0.000 1.329 99 S CA -0.647 57.364 58.200 -0.316 0.000 1.036 99 S CB 0.683 63.356 63.200 -0.879 0.000 0.919 99 S HN 0.674 nan 8.310 nan 0.000 0.515 100 K N 2.585 122.832 120.400 -0.255 0.000 2.504 100 K HA 0.039 4.303 4.320 -0.093 0.000 0.195 100 K C -0.225 175.994 176.600 -0.634 0.000 1.036 100 K CA 0.841 56.862 56.287 -0.444 0.000 0.984 100 K CB -0.092 32.077 32.500 -0.553 0.000 0.788 100 K HN 0.625 nan 8.250 nan 0.000 0.488 101 F N 0.198 119.951 119.950 -0.328 0.000 2.837 101 F HA 0.249 4.719 4.527 -0.095 0.000 0.298 101 F C 1.047 176.717 175.800 -0.216 0.000 1.161 101 F CA -0.383 57.423 58.000 -0.322 0.000 1.353 101 F CB 0.888 39.516 39.000 -0.619 0.000 0.951 101 F HN 0.052 nan 8.300 nan 0.000 0.508 102 G N 0.377 109.113 108.800 -0.107 0.000 2.132 102 G HA2 -0.286 3.618 3.960 -0.093 0.000 0.228 102 G HA3 -0.286 3.618 3.960 -0.093 0.000 0.228 102 G C -0.347 174.625 174.900 0.119 0.000 1.000 102 G CA 0.168 45.274 45.100 0.009 0.000 0.693 102 G HN 0.548 nan 8.290 nan 0.000 0.515 103 Y N -2.599 117.712 120.300 0.018 0.000 2.655 103 Y HA 0.820 5.314 4.550 -0.093 0.000 0.336 103 Y C 0.405 176.320 175.900 0.026 0.000 1.154 103 Y CA -1.136 56.978 58.100 0.024 0.000 1.055 103 Y CB 0.634 39.116 38.460 0.036 0.000 1.295 103 Y HN 0.689 nan 8.280 nan 0.000 0.465 104 G N -0.477 108.439 108.800 0.194 0.000 3.042 104 G HA2 0.533 4.437 3.960 -0.093 0.000 0.278 104 G HA3 0.533 4.437 3.960 -0.093 0.000 0.278 104 G C 0.178 175.157 174.900 0.131 0.000 1.371 104 G CA -0.759 44.390 45.100 0.082 0.000 1.009 104 G HN 1.173 nan 8.290 nan 0.000 0.523 105 A N -0.302 122.541 122.820 0.039 0.000 1.917 105 A HA -0.082 4.182 4.320 -0.093 0.000 0.219 105 A C 2.131 179.705 177.584 -0.017 0.000 1.182 105 A CA 2.360 54.394 52.037 -0.005 0.000 0.633 105 A CB -0.506 18.443 19.000 -0.084 0.000 0.819 105 A HN 0.611 nan 8.150 nan 0.000 0.448 106 K N -0.531 119.861 120.400 -0.014 0.000 2.057 106 K HA -0.191 4.073 4.320 -0.093 0.000 0.207 106 K C 1.366 177.961 176.600 -0.007 0.000 1.049 106 K CA 1.646 57.916 56.287 -0.029 0.000 0.931 106 K CB -0.212 32.276 32.500 -0.020 0.000 0.714 106 K HN 0.464 nan 8.250 nan 0.000 0.440 107 D N 0.277 120.704 120.400 0.044 0.000 2.117 107 D HA -0.149 4.435 4.640 -0.093 0.000 0.197 107 D C 1.996 178.315 176.300 0.032 0.000 0.987 107 D CA 1.123 55.154 54.000 0.051 0.000 0.829 107 D CB -0.185 40.688 40.800 0.121 0.000 0.961 107 D HN 0.061 nan 8.370 nan 0.000 0.460 108 V N 1.356 121.311 119.914 0.070 0.000 2.295 108 V HA -0.219 3.845 4.120 -0.093 0.000 0.246 108 V C 2.490 178.619 176.094 0.059 0.000 1.049 108 V CA 1.518 63.852 62.300 0.057 0.000 1.024 108 V CB -0.392 31.486 31.823 0.092 0.000 0.648 108 V HN 0.130 nan 8.190 nan 0.000 0.447 109 R N -0.866 119.624 120.500 -0.017 0.000 2.152 109 R HA -0.122 4.162 4.340 -0.093 0.000 0.232 109 R C 1.964 178.136 176.300 -0.214 0.000 1.117 109 R CA 1.600 57.646 56.100 -0.090 0.000 0.981 109 R CB -0.496 29.720 30.300 -0.140 0.000 0.870 109 R HN 0.460 nan 8.270 nan 0.000 0.451 110 C N -0.470 118.737 119.300 -0.155 0.000 2.697 110 C HA 0.152 4.556 4.460 -0.093 0.000 0.267 110 C C 0.056 174.955 174.990 -0.151 0.000 1.278 110 C CA -0.286 58.607 59.018 -0.209 0.000 1.708 110 C CB -1.571 26.107 27.740 -0.102 0.000 1.860 110 C HN 0.644 nan 8.230 nan 0.000 0.589 111 H N -0.518 118.515 119.070 -0.062 0.000 2.770 111 H HA -0.190 4.310 4.556 -0.093 0.000 0.309 111 H C 0.803 176.087 175.328 -0.074 0.000 1.206 111 H CA -0.099 55.905 56.048 -0.074 0.000 1.147 111 H CB -1.289 28.433 29.762 -0.067 0.000 1.422 111 H HN 0.674 nan 8.280 nan 0.000 0.420 112 A N 0.861 123.696 122.820 0.026 0.000 2.483 112 A HA 0.112 4.376 4.320 -0.093 0.000 0.238 112 A C 1.541 179.099 177.584 -0.045 0.000 1.070 112 A CA 0.081 52.111 52.037 -0.013 0.000 0.770 112 A CB 0.394 19.383 19.000 -0.018 0.000 1.008 112 A HN 0.563 nan 8.150 nan 0.000 0.497 113 R N 0.875 121.355 120.500 -0.033 0.000 2.081 113 R HA -0.147 4.137 4.340 -0.093 0.000 0.235 113 R C 2.080 178.342 176.300 -0.063 0.000 1.131 113 R CA 1.903 57.978 56.100 -0.041 0.000 0.960 113 R CB -0.168 30.120 30.300 -0.021 0.000 0.856 113 R HN 0.867 nan 8.270 nan 0.000 0.436 114 K N 0.557 120.923 120.400 -0.057 0.000 2.057 114 K HA -0.109 4.155 4.320 -0.093 0.000 0.207 114 K C 2.048 178.522 176.600 -0.209 0.000 1.049 114 K CA 1.358 57.611 56.287 -0.056 0.000 0.931 114 K CB -0.059 32.450 32.500 0.016 0.000 0.714 114 K HN 0.133 nan 8.250 nan 0.000 0.440 115 A N 0.630 123.210 122.820 -0.400 0.000 1.873 115 A HA -0.101 4.164 4.320 -0.093 0.000 0.215 115 A C 2.234 179.516 177.584 -0.504 0.000 1.186 115 A CA 1.611 53.080 52.037 -0.947 0.000 0.616 115 A CB -0.689 17.891 19.000 -0.700 0.000 0.823 115 A HN 0.168 nan 8.150 nan 0.000 0.442 116 V N -0.045 119.713 119.914 -0.259 0.000 2.407 116 V HA -0.238 3.826 4.120 -0.093 0.000 0.248 116 V C 3.033 179.051 176.094 -0.128 0.000 1.055 116 V CA 1.863 64.061 62.300 -0.171 0.000 1.049 116 V CB -1.205 30.541 31.823 -0.129 0.000 0.662 116 V HN 0.620 nan 8.190 nan 0.000 0.455 117 A N -0.413 122.349 122.820 -0.097 0.000 1.902 117 A HA -0.300 3.964 4.320 -0.093 0.000 0.217 117 A C 2.124 179.697 177.584 -0.018 0.000 1.181 117 A CA 2.327 54.337 52.037 -0.045 0.000 0.623 117 A CB -0.808 18.183 19.000 -0.015 0.000 0.818 117 A HN 0.724 nan 8.150 nan 0.000 0.443 118 H N -0.168 118.835 119.070 -0.111 0.000 2.326 118 H HA -0.009 4.491 4.556 -0.094 0.000 0.301 118 H C 1.723 177.021 175.328 -0.049 0.000 1.081 118 H CA 1.927 57.940 56.048 -0.059 0.000 1.334 118 H CB -0.307 29.495 29.762 0.066 0.000 1.385 118 H HN 0.406 nan 8.280 nan 0.000 0.504 119 I N 0.371 120.860 120.570 -0.135 0.000 2.208 119 I HA -0.330 3.784 4.170 -0.093 0.000 0.245 119 I C 2.047 178.105 176.117 -0.098 0.000 1.097 119 I CA 1.339 62.563 61.300 -0.127 0.000 1.363 119 I CB -0.334 37.618 38.000 -0.080 0.000 1.051 119 I HN 0.366 nan 8.210 nan 0.000 0.413 120 N N 0.482 119.131 118.700 -0.085 0.000 2.166 120 N HA -0.163 4.521 4.740 -0.093 0.000 0.186 120 N C 2.073 177.583 175.510 -0.000 0.000 1.019 120 N CA 1.861 54.896 53.050 -0.026 0.000 0.856 120 N CB -0.398 38.063 38.487 -0.043 0.000 0.993 120 N HN 0.448 nan 8.380 nan 0.000 0.426 121 S N -0.062 115.586 115.700 -0.087 0.000 2.402 121 S HA -0.027 4.387 4.470 -0.093 0.000 0.229 121 S C 2.159 176.673 174.600 -0.143 0.000 1.021 121 S CA 0.796 58.935 58.200 -0.102 0.000 0.974 121 S CB -0.604 62.528 63.200 -0.113 0.000 0.800 121 S HN 0.026 nan 8.310 nan 0.000 0.484 122 V N 0.807 120.579 119.914 -0.237 0.000 2.358 122 V HA -0.107 3.957 4.120 -0.093 0.000 0.246 122 V C 2.241 178.311 176.094 -0.040 0.000 1.047 122 V CA 1.692 63.877 62.300 -0.192 0.000 1.035 122 V CB -1.067 30.610 31.823 -0.243 0.000 0.658 122 V HN 0.702 nan 8.190 nan 0.000 0.452 123 W N 1.471 122.685 121.300 -0.144 0.000 2.355 123 W HA -0.237 4.368 4.660 -0.093 0.000 0.309 123 W C 2.525 178.995 176.519 -0.082 0.000 1.206 123 W CA 2.321 59.609 57.345 -0.096 0.000 1.284 123 W CB -0.169 29.241 29.460 -0.084 0.000 1.145 123 W HN 0.232 nan 8.180 nan 0.000 0.502 124 K N 0.541 120.974 120.400 0.055 0.000 2.063 124 K HA -0.288 3.977 4.320 -0.093 0.000 0.208 124 K C 1.718 178.244 176.600 -0.124 0.000 1.048 124 K CA 2.357 58.624 56.287 -0.032 0.000 0.928 124 K CB -0.589 31.919 32.500 0.013 0.000 0.713 124 K HN 0.072 nan 8.250 nan 0.000 0.442 125 D N -0.023 120.304 120.400 -0.121 0.000 2.183 125 D HA -0.101 4.483 4.640 -0.093 0.000 0.203 125 D C 1.922 178.119 176.300 -0.172 0.000 0.969 125 D CA 0.670 54.595 54.000 -0.125 0.000 0.842 125 D CB 0.116 40.853 40.800 -0.105 0.000 0.957 125 D HN 0.214 nan 8.370 nan 0.000 0.484 126 L N 0.029 121.102 121.223 -0.250 0.000 2.083 126 L HA -0.122 4.162 4.340 -0.093 0.000 0.209 126 L C 2.319 178.984 176.870 -0.342 0.000 1.083 126 L CA 0.646 55.294 54.840 -0.320 0.000 0.752 126 L CB -0.312 41.471 42.059 -0.461 0.000 0.899 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 L N -0.882 120.110 121.223 -0.385 0.000 2.217 127 L HA -0.125 4.159 4.340 -0.093 0.000 0.211 127 L C 2.048 178.816 176.870 -0.170 0.000 1.107 127 L CA 1.066 55.729 54.840 -0.295 0.000 0.783 127 L CB -0.254 41.639 42.059 -0.276 0.000 0.919 127 L HN 0.316 nan 8.230 nan 0.000 0.442 128 E N -1.314 118.800 120.200 -0.144 0.000 2.431 128 E HA -0.007 4.287 4.350 -0.093 0.000 0.200 128 E C 0.003 176.554 176.600 -0.081 0.000 0.995 128 E CA -0.010 56.334 56.400 -0.093 0.000 0.915 128 E CB 0.603 30.260 29.700 -0.073 0.000 0.930 128 E HN 0.132 nan 8.360 nan 0.000 0.496 129 D N -0.308 120.034 120.400 -0.096 0.000 2.549 129 D HA 0.177 4.761 4.640 -0.093 0.000 0.251 129 D C -0.263 175.984 176.300 -0.088 0.000 1.153 129 D CA -0.385 53.569 54.000 -0.077 0.000 0.861 129 D CB 1.679 42.439 40.800 -0.067 0.000 1.207 129 D HN -0.278 nan 8.370 nan 0.000 0.543 130 S N 1.797 117.455 115.700 -0.071 0.000 2.540 130 S HA 0.059 4.473 4.470 -0.093 0.000 0.218 130 S C 1.523 176.089 174.600 -0.056 0.000 0.977 130 S CA 0.332 58.489 58.200 -0.071 0.000 0.918 130 S CB 0.515 63.680 63.200 -0.059 0.000 0.806 130 S HN 0.574 nan 8.310 nan 0.000 0.496 131 V N -2.830 117.056 119.914 -0.046 0.000 3.251 131 V HA 0.276 4.340 4.120 -0.093 0.000 0.239 131 V C 0.452 176.534 176.094 -0.021 0.000 1.332 131 V CA -0.039 62.243 62.300 -0.030 0.000 1.224 131 V CB -0.599 31.211 31.823 -0.023 0.000 1.004 131 V HN 0.146 nan 8.190 nan 0.000 0.464 132 T N 4.724 119.265 114.554 -0.023 0.000 2.817 132 T HA 0.335 4.629 4.350 -0.093 0.000 0.295 132 T C -2.450 172.246 174.700 -0.006 0.000 0.958 132 T CA -0.190 61.906 62.100 -0.007 0.000 1.157 132 T CB 0.681 69.544 68.868 -0.007 0.000 0.898 132 T HN 0.361 nan 8.240 nan 0.000 0.536 133 P HA 0.149 nan 4.420 nan 0.000 0.266 133 P C -0.216 177.079 177.300 -0.009 0.000 1.195 133 P CA -0.075 63.031 63.100 0.010 0.000 0.768 133 P CB 0.374 32.116 31.700 0.069 0.000 0.838 134 I N 2.451 123.000 120.570 -0.036 0.000 2.396 134 I HA 0.153 4.267 4.170 -0.093 0.000 0.292 134 I C 0.948 177.048 176.117 -0.029 0.000 0.999 134 I CA -0.455 60.830 61.300 -0.024 0.000 1.310 134 I CB 0.708 38.684 38.000 -0.040 0.000 1.404 134 I HN 0.280 nan 8.210 nan 0.000 0.496 135 D N 4.023 124.423 120.400 -0.000 0.000 2.382 135 D HA 0.204 4.788 4.640 -0.093 0.000 0.240 135 D C -0.316 175.955 176.300 -0.048 0.000 1.146 135 D CA 0.295 54.282 54.000 -0.021 0.000 0.897 135 D CB 0.890 41.696 40.800 0.009 0.000 1.197 135 D HN 0.622 nan 8.370 nan 0.000 0.432 136 T N -1.285 113.211 114.554 -0.097 0.000 2.896 136 T HA 0.598 4.892 4.350 -0.093 0.000 0.297 136 T C -0.381 174.174 174.700 -0.241 0.000 1.108 136 T CA -0.915 61.090 62.100 -0.158 0.000 1.004 136 T CB 1.437 70.230 68.868 -0.125 0.000 1.159 136 T HN 0.175 nan 8.240 nan 0.000 0.499 137 T N 2.140 116.398 114.554 -0.494 0.000 2.829 137 T HA 0.591 4.886 4.350 -0.093 0.000 0.282 137 T C -0.348 174.083 174.700 -0.448 0.000 0.990 137 T CA -0.604 61.178 62.100 -0.529 0.000 1.028 137 T CB 0.796 69.183 68.868 -0.801 0.000 0.951 137 T HN 0.729 nan 8.240 nan 0.000 0.460 138 I N 3.959 124.431 120.570 -0.163 0.000 2.377 138 I HA 0.541 4.655 4.170 -0.093 0.000 0.293 138 I C -0.991 175.153 176.117 0.045 0.000 0.987 138 I CA -0.745 60.548 61.300 -0.012 0.000 1.185 138 I CB 0.639 38.685 38.000 0.076 0.000 1.341 138 I HN 0.407 nan 8.210 nan 0.000 0.455 139 M N 6.327 126.004 119.600 0.128 0.000 2.550 139 M HA 0.496 4.920 4.480 -0.093 0.000 0.292 139 M C -0.687 175.682 176.300 0.114 0.000 1.221 139 M CA -0.610 54.777 55.300 0.144 0.000 0.873 139 M CB 1.845 34.593 32.600 0.246 0.000 1.727 139 M HN 0.600 nan 8.290 nan 0.000 0.459 140 A N 2.488 125.355 122.820 0.078 0.000 2.289 140 A HA 0.505 4.769 4.320 -0.093 0.000 0.298 140 A C 0.071 177.693 177.584 0.063 0.000 1.208 140 A CA -0.513 51.560 52.037 0.060 0.000 0.845 140 A CB 0.368 19.391 19.000 0.037 0.000 1.125 140 A HN 0.652 nan 8.150 nan 0.000 0.517 141 K N 2.296 122.734 120.400 0.064 0.000 2.326 141 K HA 0.093 4.357 4.320 -0.093 0.000 0.275 141 K C -0.592 176.015 176.600 0.012 0.000 1.018 141 K CA -0.107 56.204 56.287 0.041 0.000 0.962 141 K CB 0.492 33.023 32.500 0.052 0.000 0.953 141 K HN 0.687 nan 8.250 nan 0.000 0.475 142 N N 3.758 122.435 118.700 -0.039 0.000 2.527 142 N HA 0.157 4.841 4.740 -0.093 0.000 0.236 142 N C -0.635 174.747 175.510 -0.214 0.000 0.999 142 N CA -0.134 52.852 53.050 -0.106 0.000 0.935 142 N CB 1.185 39.606 38.487 -0.110 0.000 1.132 142 N HN 0.423 nan 8.380 nan 0.000 0.511 143 E N 0.472 120.522 120.200 -0.250 0.000 2.317 143 E HA 0.452 4.746 4.350 -0.093 0.000 0.270 143 E C -0.767 175.401 176.600 -0.720 0.000 0.885 143 E CA -0.930 55.204 56.400 -0.443 0.000 0.760 143 E CB 2.635 32.130 29.700 -0.341 0.000 1.227 143 E HN 0.061 nan 8.360 nan 0.000 0.434 144 V N 3.065 122.428 119.914 -0.919 0.000 2.427 144 V HA 0.484 4.548 4.120 -0.093 0.000 0.286 144 V C -0.850 174.587 176.094 -1.095 0.000 1.034 144 V CA -0.246 61.518 62.300 -0.893 0.000 0.893 144 V CB 0.257 31.684 31.823 -0.660 0.000 0.982 144 V HN 0.504 nan 8.190 nan 0.000 0.452 145 F N 2.235 121.842 119.950 -0.572 0.000 2.650 145 F HA 0.597 5.068 4.527 -0.093 0.000 0.320 145 F C 0.074 175.709 175.800 -0.274 0.000 1.091 145 F CA -0.779 56.971 58.000 -0.418 0.000 0.962 145 F CB 1.319 40.049 39.000 -0.450 0.000 1.363 145 F HN 0.507 nan 8.300 nan 0.000 0.482 146 C N 2.704 122.123 119.300 0.199 0.000 2.358 146 C HA 0.791 5.195 4.460 -0.093 0.000 0.342 146 C C 0.004 175.219 174.990 0.374 0.000 1.234 146 C CA -0.715 58.454 59.018 0.251 0.000 1.969 146 C CB -0.025 27.807 27.740 0.152 0.000 2.346 146 C HN 0.716 nan 8.230 nan 0.000 0.525 147 V N 5.993 126.136 119.914 0.383 0.000 2.740 147 V HA 0.373 4.437 4.120 -0.093 0.000 0.303 147 V C -0.327 175.841 176.094 0.124 0.000 1.054 147 V CA 0.433 62.873 62.300 0.234 0.000 1.106 147 V CB 0.851 32.720 31.823 0.078 0.000 0.957 147 V HN 0.858 nan 8.190 nan 0.000 0.486 148 Q N 4.502 124.345 119.800 0.071 0.000 2.674 148 Q HA 0.345 4.629 4.340 -0.093 0.000 0.249 148 Q C -2.198 173.805 176.000 0.004 0.000 1.011 148 Q CA -1.748 54.075 55.803 0.034 0.000 0.734 148 Q CB 1.546 30.299 28.738 0.026 0.000 1.201 148 Q HN 0.635 nan 8.270 nan 0.000 0.498 149 P HA -0.199 nan 4.420 nan 0.000 0.218 149 P C 1.030 178.321 177.300 -0.015 0.000 1.148 149 P CA 1.227 64.317 63.100 -0.016 0.000 0.822 149 P CB 0.401 32.092 31.700 -0.015 0.000 0.784 150 E N -0.114 120.081 120.200 -0.009 0.000 2.485 150 E HA -0.106 4.188 4.350 -0.093 0.000 0.194 150 E C 1.235 177.828 176.600 -0.011 0.000 1.098 150 E CA 0.791 57.186 56.400 -0.009 0.000 0.878 150 E CB -0.329 29.368 29.700 -0.005 0.000 0.939 150 E HN 0.248 nan 8.360 nan 0.000 0.503 151 K N -1.009 119.382 120.400 -0.015 0.000 2.558 151 K HA 0.196 4.460 4.320 -0.093 0.000 0.215 151 K C 0.519 177.103 176.600 -0.026 0.000 1.298 151 K CA 0.588 56.863 56.287 -0.019 0.000 1.008 151 K CB 0.854 33.343 32.500 -0.018 0.000 1.073 151 K HN 0.179 nan 8.250 nan 0.000 0.606 152 G N -0.096 108.687 108.800 -0.029 0.000 2.321 152 G HA2 0.021 3.925 3.960 -0.093 0.000 0.174 152 G HA3 0.021 3.925 3.960 -0.093 0.000 0.174 152 G C 0.548 175.417 174.900 -0.051 0.000 1.008 152 G CA -0.054 45.024 45.100 -0.037 0.000 0.739 152 G HN 0.600 nan 8.290 nan 0.000 0.502 153 G N 0.272 109.040 108.800 -0.053 0.000 2.779 153 G HA2 -0.205 3.699 3.960 -0.093 0.000 0.284 153 G HA3 -0.205 3.699 3.960 -0.093 0.000 0.284 153 G C 0.139 174.964 174.900 -0.125 0.000 1.326 153 G CA 0.643 45.692 45.100 -0.085 0.000 0.983 153 G HN 1.019 nan 8.290 nan 0.000 0.555 154 R N 0.904 121.289 120.500 -0.191 0.000 2.589 154 R HA 0.577 4.861 4.340 -0.093 0.000 0.293 154 R C -0.202 176.043 176.300 -0.091 0.000 0.963 154 R CA -0.751 55.176 56.100 -0.288 0.000 0.905 154 R CB 1.589 31.522 30.300 -0.611 0.000 1.144 154 R HN 0.421 nan 8.270 nan 0.000 0.459 155 K N 3.475 123.895 120.400 0.033 0.000 2.298 155 K HA 0.184 4.448 4.320 -0.093 0.000 0.280 155 K C -2.062 174.571 176.600 0.054 0.000 1.032 155 K CA -1.450 54.819 56.287 -0.030 0.000 0.958 155 K CB 0.488 32.837 32.500 -0.252 0.000 0.978 155 K HN 0.315 nan 8.250 nan 0.000 0.472 156 P HA 0.034 nan 4.420 nan 0.000 0.274 156 P C -0.892 176.451 177.300 0.072 0.000 1.237 156 P CA -0.496 62.629 63.100 0.041 0.000 0.793 156 P CB 0.639 32.343 31.700 0.007 0.000 0.977 157 A N 2.933 125.802 122.820 0.080 0.000 2.498 157 A HA 0.077 4.341 4.320 -0.093 0.000 0.239 157 A C 0.612 178.243 177.584 0.077 0.000 1.068 157 A CA -0.064 52.030 52.037 0.094 0.000 0.766 157 A CB -0.416 18.626 19.000 0.070 0.000 1.003 157 A HN 0.448 nan 8.150 nan 0.000 0.497 158 R N 0.630 121.191 120.500 0.103 0.000 2.694 158 R HA 0.342 4.626 4.340 -0.093 0.000 0.268 158 R C -0.779 175.575 176.300 0.090 0.000 1.061 158 R CA -0.037 56.124 56.100 0.101 0.000 1.133 158 R CB 0.285 30.660 30.300 0.124 0.000 1.020 158 R HN 0.642 nan 8.270 nan 0.000 0.475 159 L N 4.477 125.757 121.223 0.095 0.000 2.282 159 L HA 0.470 4.754 4.340 -0.093 0.000 0.288 159 L C 0.187 177.146 176.870 0.148 0.000 1.033 159 L CA -0.662 54.238 54.840 0.100 0.000 0.807 159 L CB 1.059 43.159 42.059 0.068 0.000 1.209 159 L HN 0.523 nan 8.230 nan 0.000 0.423 160 I N 0.946 121.621 120.570 0.175 0.000 2.412 160 I HA 0.681 4.795 4.170 -0.093 0.000 0.296 160 I C -0.685 175.605 176.117 0.287 0.000 0.987 160 I CA -0.861 60.581 61.300 0.236 0.000 1.180 160 I CB 1.894 40.039 38.000 0.241 0.000 1.340 160 I HN 0.188 nan 8.210 nan 0.000 0.455 161 V N 6.846 126.931 119.914 0.285 0.000 2.483 161 V HA 0.581 4.645 4.120 -0.093 0.000 0.297 161 V C -0.640 175.609 176.094 0.259 0.000 1.027 161 V CA -0.381 62.032 62.300 0.188 0.000 0.855 161 V CB 1.221 33.141 31.823 0.160 0.000 0.995 161 V HN 0.736 nan 8.190 nan 0.000 0.424 162 F N 4.869 124.869 119.950 0.084 0.000 2.619 162 F HA 0.955 5.425 4.527 -0.094 0.000 0.308 162 F C -3.052 172.793 175.800 0.075 0.000 1.097 162 F CA -2.622 55.428 58.000 0.083 0.000 0.953 162 F CB 1.794 40.839 39.000 0.075 0.000 1.287 162 F HN 0.292 nan 8.300 nan 0.000 0.446 163 P HA 0.196 nan 4.420 nan 0.000 0.279 163 P C -1.095 176.347 177.300 0.237 0.000 1.276 163 P CA -0.159 63.022 63.100 0.135 0.000 0.801 163 P CB 1.095 32.875 31.700 0.134 0.000 1.127 164 D N -0.805 119.712 120.400 0.195 0.000 2.368 164 D HA -0.039 4.545 4.640 -0.093 0.000 0.240 164 D C 1.352 177.797 176.300 0.241 0.000 1.169 164 D CA -0.317 53.827 54.000 0.240 0.000 0.906 164 D CB 0.296 41.284 40.800 0.312 0.000 1.187 164 D HN 0.095 nan 8.370 nan 0.000 0.435 165 L N 3.310 124.659 121.223 0.209 0.000 2.051 165 L HA -0.045 4.239 4.340 -0.093 0.000 0.214 165 L C 2.041 179.061 176.870 0.251 0.000 1.076 165 L CA 2.628 57.580 54.840 0.188 0.000 0.758 165 L CB -1.139 40.994 42.059 0.123 0.000 0.890 165 L HN 0.679 nan 8.230 nan 0.000 0.433 166 G N -1.305 107.704 108.800 0.348 0.000 2.440 166 G HA2 -0.214 3.690 3.960 -0.093 0.000 0.218 166 G HA3 -0.214 3.690 3.960 -0.093 0.000 0.218 166 G C 1.547 176.545 174.900 0.163 0.000 1.154 166 G CA 1.122 46.419 45.100 0.328 0.000 0.767 166 G HN 0.362 nan 8.290 nan 0.000 0.552 167 V N 0.899 120.904 119.914 0.153 0.000 2.343 167 V HA -0.201 3.863 4.120 -0.093 0.000 0.247 167 V C 2.937 179.113 176.094 0.136 0.000 1.051 167 V CA 2.039 64.408 62.300 0.115 0.000 1.036 167 V CB -0.501 31.383 31.823 0.102 0.000 0.654 167 V HN 0.343 nan 8.190 nan 0.000 0.451 168 R N -0.252 120.339 120.500 0.153 0.000 2.091 168 R HA -0.131 4.153 4.340 -0.093 0.000 0.238 168 R C 2.235 178.602 176.300 0.112 0.000 1.136 168 R CA 1.543 57.727 56.100 0.140 0.000 0.959 168 R CB -0.693 29.683 30.300 0.127 0.000 0.856 168 R HN 0.440 nan 8.270 nan 0.000 0.437 169 V N 0.550 120.526 119.914 0.102 0.000 2.343 169 V HA -0.290 3.774 4.120 -0.093 0.000 0.247 169 V C 2.519 178.654 176.094 0.069 0.000 1.051 169 V CA 1.572 63.906 62.300 0.058 0.000 1.036 169 V CB -0.507 31.342 31.823 0.044 0.000 0.654 169 V HN 0.448 nan 8.190 nan 0.000 0.451 170 C N -0.102 119.277 119.300 0.131 0.000 2.425 170 C HA -0.136 4.268 4.460 -0.093 0.000 0.277 170 C C 2.661 177.818 174.990 0.278 0.000 1.280 170 C CA 0.848 60.020 59.018 0.257 0.000 1.744 170 C CB -1.023 26.918 27.740 0.334 0.000 1.989 170 C HN 0.623 nan 8.230 nan 0.000 0.491 171 E N 0.878 121.200 120.200 0.204 0.000 2.077 171 E HA -0.217 4.077 4.350 -0.093 0.000 0.193 171 E C 2.152 178.870 176.600 0.197 0.000 0.989 171 E CA 1.179 57.710 56.400 0.219 0.000 0.800 171 E CB -0.140 29.699 29.700 0.230 0.000 0.746 171 E HN 0.642 nan 8.360 nan 0.000 0.452 172 K N 0.354 120.841 120.400 0.145 0.000 2.057 172 K HA -0.123 4.141 4.320 -0.093 0.000 0.207 172 K C 2.181 178.843 176.600 0.103 0.000 1.049 172 K CA 1.395 57.757 56.287 0.125 0.000 0.931 172 K CB -0.138 32.366 32.500 0.006 0.000 0.714 172 K HN 0.094 nan 8.250 nan 0.000 0.440 173 M N 0.369 119.992 119.600 0.038 0.000 2.080 173 M HA -0.205 4.219 4.480 -0.093 0.000 0.260 173 M C 2.395 178.734 176.300 0.065 0.000 1.068 173 M CA 1.918 57.176 55.300 -0.068 0.000 1.109 173 M CB -0.307 32.078 32.600 -0.359 0.000 1.342 173 M HN 0.247 nan 8.290 nan 0.000 0.405 174 A N -0.829 122.139 122.820 0.245 0.000 1.975 174 A HA 0.087 4.351 4.320 -0.093 0.000 0.215 174 A C 1.831 179.510 177.584 0.158 0.000 1.170 174 A CA 1.085 53.303 52.037 0.302 0.000 0.656 174 A CB -0.146 19.077 19.000 0.372 0.000 0.821 174 A HN 0.496 nan 8.150 nan 0.000 0.449 175 L N -3.151 118.153 121.223 0.134 0.000 3.174 175 L HA 0.188 4.472 4.340 -0.093 0.000 0.283 175 L C 1.793 178.691 176.870 0.047 0.000 1.187 175 L CA 0.014 54.876 54.840 0.036 0.000 1.018 175 L CB 0.083 42.139 42.059 -0.005 0.000 1.433 175 L HN 0.432 nan 8.230 nan 0.000 0.593 176 Y N 1.547 121.861 120.300 0.023 0.000 2.128 176 Y HA -0.336 4.158 4.550 -0.094 0.000 0.284 176 Y C 2.149 178.082 175.900 0.055 0.000 1.154 176 Y CA 2.299 60.429 58.100 0.050 0.000 1.149 176 Y CB 0.061 38.540 38.460 0.033 0.000 0.976 176 Y HN 0.209 nan 8.280 nan 0.000 0.505 177 D N -0.810 119.599 120.400 0.015 0.000 2.144 177 D HA -0.158 4.427 4.640 -0.093 0.000 0.200 177 D C 2.246 178.469 176.300 -0.127 0.000 0.978 177 D CA 1.393 55.352 54.000 -0.068 0.000 0.833 177 D CB -0.178 40.644 40.800 0.037 0.000 0.961 177 D HN 0.263 nan 8.370 nan 0.000 0.470 178 V N 0.473 120.318 119.914 -0.114 0.000 2.261 178 V HA -0.224 3.840 4.120 -0.093 0.000 0.246 178 V C 2.649 178.619 176.094 -0.206 0.000 1.047 178 V CA 1.822 64.029 62.300 -0.155 0.000 1.015 178 V CB -0.705 30.985 31.823 -0.222 0.000 0.642 178 V HN 0.319 nan 8.190 nan 0.000 0.446 179 V N -2.616 117.157 119.914 -0.235 0.000 3.141 179 V HA -0.063 4.001 4.120 -0.093 0.000 0.265 179 V C 1.964 177.900 176.094 -0.263 0.000 1.126 179 V CA 1.979 64.137 62.300 -0.235 0.000 1.141 179 V CB -0.337 31.374 31.823 -0.186 0.000 0.743 179 V HN 0.448 nan 8.190 nan 0.000 0.492 180 S N -0.195 115.342 115.700 -0.271 0.000 2.501 180 S HA 0.175 4.589 4.470 -0.093 0.000 0.220 180 S C 1.705 176.207 174.600 -0.163 0.000 0.997 180 S CA 0.817 58.879 58.200 -0.231 0.000 0.919 180 S CB 0.017 63.024 63.200 -0.321 0.000 0.778 180 S HN 0.738 nan 8.310 nan 0.000 0.523 181 K N -0.187 120.110 120.400 -0.172 0.000 2.462 181 K HA 0.291 4.555 4.320 -0.093 0.000 0.201 181 K C 1.554 178.046 176.600 -0.180 0.000 1.268 181 K CA -0.030 56.173 56.287 -0.140 0.000 0.933 181 K CB -0.112 32.331 32.500 -0.095 0.000 1.162 181 K HN 0.062 nan 8.250 nan 0.000 0.527 182 L N 2.632 123.742 121.223 -0.189 0.000 2.027 182 L HA -0.022 4.262 4.340 -0.093 0.000 0.206 182 L C -1.298 175.410 176.870 -0.269 0.000 1.074 182 L CA 1.793 56.533 54.840 -0.166 0.000 0.745 182 L CB -0.747 41.265 42.059 -0.078 0.000 0.898 182 L HN -0.043 nan 8.230 nan 0.000 0.433 183 P HA -0.182 nan 4.420 nan 0.000 0.215 183 P C 1.954 178.810 177.300 -0.740 0.000 1.153 183 P CA 1.229 63.919 63.100 -0.683 0.000 0.853 183 P CB -0.124 30.869 31.700 -1.178 0.000 0.788 184 L N -0.087 120.705 121.223 -0.717 0.000 2.012 184 L HA -0.155 4.129 4.340 -0.093 0.000 0.210 184 L C 2.255 178.990 176.870 -0.225 0.000 1.073 184 L CA 2.275 56.904 54.840 -0.351 0.000 0.748 184 L CB -1.555 40.398 42.059 -0.175 0.000 0.891 184 L HN -0.104 nan 8.230 nan 0.000 0.431 185 A N -1.577 121.124 122.820 -0.199 0.000 1.972 185 A HA -0.130 4.134 4.320 -0.093 0.000 0.219 185 A C 2.277 179.781 177.584 -0.133 0.000 1.169 185 A CA 1.958 53.918 52.037 -0.129 0.000 0.635 185 A CB -0.908 18.033 19.000 -0.099 0.000 0.810 185 A HN 0.332 nan 8.150 nan 0.000 0.446 186 V N -0.226 119.573 119.914 -0.191 0.000 2.535 186 V HA -0.102 3.962 4.120 -0.093 0.000 0.246 186 V C 2.274 178.201 176.094 -0.277 0.000 1.045 186 V CA 1.944 64.130 62.300 -0.189 0.000 1.058 186 V CB -0.245 31.462 31.823 -0.194 0.000 0.689 186 V HN 0.826 nan 8.190 nan 0.000 0.461 187 M N -1.958 117.400 119.600 -0.403 0.000 2.300 187 M HA 0.531 4.955 4.480 -0.093 0.000 0.313 187 M C 1.138 177.307 176.300 -0.218 0.000 0.988 187 M CA 0.701 55.675 55.300 -0.543 0.000 1.012 187 M CB 0.771 32.671 32.600 -1.167 0.000 1.586 187 M HN 0.192 nan 8.290 nan 0.000 0.562 188 G N 2.640 111.356 108.800 -0.140 0.000 2.622 188 G HA2 -0.442 3.462 3.960 -0.093 0.000 0.307 188 G HA3 -0.442 3.462 3.960 -0.093 0.000 0.307 188 G C 0.759 175.650 174.900 -0.016 0.000 1.226 188 G CA 1.681 46.753 45.100 -0.047 0.000 0.997 188 G HN 0.878 nan 8.290 nan 0.000 0.551 189 S N -0.503 115.235 115.700 0.064 0.000 2.507 189 S HA 0.105 4.519 4.470 -0.093 0.000 0.235 189 S C 2.164 176.756 174.600 -0.014 0.000 0.988 189 S CA 1.909 60.184 58.200 0.124 0.000 0.944 189 S CB -0.068 63.333 63.200 0.334 0.000 0.762 189 S HN 0.997 nan 8.310 nan 0.000 0.526 190 S N 0.261 115.970 115.700 0.015 0.000 2.522 190 S HA 0.130 4.544 4.470 -0.093 0.000 0.227 190 S C 0.187 174.739 174.600 -0.080 0.000 0.986 190 S CA -0.132 58.060 58.200 -0.012 0.000 0.929 190 S CB -0.408 62.877 63.200 0.142 0.000 0.769 190 S HN 0.706 nan 8.310 nan 0.000 0.529 191 Y N 2.905 123.047 120.300 -0.263 0.000 2.531 191 Y HA 0.457 4.950 4.550 -0.095 0.000 0.347 191 Y C 1.244 176.917 175.900 -0.377 0.000 1.024 191 Y CA -1.425 56.496 58.100 -0.298 0.000 1.306 191 Y CB 0.082 38.378 38.460 -0.272 0.000 1.149 191 Y HN 0.052 nan 8.280 nan 0.000 0.527 192 G N 4.471 112.822 108.800 -0.748 0.000 2.448 192 G HA2 -0.239 3.665 3.960 -0.093 0.000 0.218 192 G HA3 -0.239 3.665 3.960 -0.093 0.000 0.218 192 G C 1.007 175.385 174.900 -0.870 0.000 1.135 192 G CA 0.198 44.872 45.100 -0.711 0.000 0.784 192 G HN 0.632 nan 8.290 nan 0.000 0.543 193 F N 1.268 120.509 119.950 -1.181 0.000 2.748 193 F HA 0.064 4.534 4.527 -0.096 0.000 0.299 193 F C 2.780 178.355 175.800 -0.375 0.000 1.154 193 F CA 0.706 58.163 58.000 -0.904 0.000 1.446 193 F CB -0.042 38.403 39.000 -0.926 0.000 1.112 193 F HN 0.370 nan 8.300 nan 0.000 0.584 194 Q N -0.783 118.755 119.800 -0.437 0.000 2.472 194 Q HA -0.078 4.207 4.340 -0.093 0.000 0.208 194 Q C -0.603 175.267 176.000 -0.217 0.000 0.958 194 Q CA 0.759 56.412 55.803 -0.250 0.000 0.932 194 Q CB -0.274 28.227 28.738 -0.395 0.000 1.007 194 Q HN 0.284 nan 8.270 nan 0.000 0.508 195 Y N 1.857 122.194 120.300 0.062 0.000 2.342 195 Y HA 0.302 4.796 4.550 -0.094 0.000 0.334 195 Y C 0.576 176.445 175.900 -0.053 0.000 1.067 195 Y CA -1.303 56.793 58.100 -0.007 0.000 1.128 195 Y CB 1.504 39.897 38.460 -0.111 0.000 1.200 195 Y HN 0.103 nan 8.280 nan 0.000 0.464 196 S N 2.806 118.412 115.700 -0.156 0.000 2.596 196 S HA 0.175 4.589 4.470 -0.093 0.000 0.260 196 S C -1.980 172.332 174.600 -0.479 0.000 1.336 196 S CA -0.943 56.731 58.200 -0.876 0.000 0.993 196 S CB 1.000 63.757 63.200 -0.737 0.000 0.923 196 S HN 0.437 nan 8.310 nan 0.000 0.567 197 P HA 0.013 nan 4.420 nan 0.000 0.215 197 P C 1.752 178.979 177.300 -0.122 0.000 1.153 197 P CA 1.663 64.625 63.100 -0.230 0.000 0.853 197 P CB -0.553 31.047 31.700 -0.168 0.000 0.788 198 G N -0.297 108.420 108.800 -0.140 0.000 2.422 198 G HA2 -0.277 3.628 3.960 -0.093 0.000 0.218 198 G HA3 -0.277 3.628 3.960 -0.093 0.000 0.218 198 G C 1.534 176.387 174.900 -0.079 0.000 1.146 198 G CA 0.624 45.688 45.100 -0.061 0.000 0.769 198 G HN 0.317 nan 8.290 nan 0.000 0.547 199 Q N -0.633 119.105 119.800 -0.103 0.000 2.172 199 Q HA 0.056 4.340 4.340 -0.093 0.000 0.200 199 Q C 2.593 178.437 176.000 -0.260 0.000 0.964 199 Q CA 0.658 56.408 55.803 -0.089 0.000 0.855 199 Q CB -0.098 28.691 28.738 0.084 0.000 0.918 199 Q HN 0.440 nan 8.270 nan 0.000 0.444 200 R N 0.416 120.790 120.500 -0.210 0.000 2.081 200 R HA -0.129 4.156 4.340 -0.093 0.000 0.235 200 R C 2.054 178.264 176.300 -0.150 0.000 1.131 200 R CA 1.188 57.132 56.100 -0.260 0.000 0.960 200 R CB -0.114 30.125 30.300 -0.101 0.000 0.856 200 R HN 0.103 nan 8.270 nan 0.000 0.436 201 V N 1.469 121.324 119.914 -0.099 0.000 2.287 201 V HA -0.243 3.821 4.120 -0.093 0.000 0.248 201 V C 2.079 178.104 176.094 -0.115 0.000 1.053 201 V CA 2.131 64.383 62.300 -0.080 0.000 1.027 201 V CB -0.517 31.294 31.823 -0.021 0.000 0.646 201 V HN 0.433 nan 8.190 nan 0.000 0.447 202 E N -0.684 119.454 120.200 -0.105 0.000 2.085 202 E HA -0.264 4.030 4.350 -0.093 0.000 0.194 202 E C 2.007 178.529 176.600 -0.129 0.000 0.994 202 E CA 1.759 58.093 56.400 -0.110 0.000 0.801 202 E CB -0.256 29.401 29.700 -0.072 0.000 0.743 202 E HN 0.648 nan 8.360 nan 0.000 0.453 203 F N 1.212 120.973 119.950 -0.316 0.000 2.084 203 F HA -0.164 4.307 4.527 -0.093 0.000 0.296 203 F C 1.908 177.580 175.800 -0.213 0.000 1.111 203 F CA 1.289 59.096 58.000 -0.322 0.000 1.224 203 F CB -0.124 38.523 39.000 -0.588 0.000 0.991 203 F HN -0.094 nan 8.300 nan 0.000 0.471 204 L N -0.540 120.626 121.223 -0.095 0.000 2.046 204 L HA -0.216 4.068 4.340 -0.093 0.000 0.208 204 L C 2.385 179.140 176.870 -0.192 0.000 1.077 204 L CA 1.056 55.811 54.840 -0.141 0.000 0.747 204 L CB -0.899 41.117 42.059 -0.070 0.000 0.896 204 L HN 0.034 nan 8.230 nan 0.000 0.432 205 V N -0.397 119.372 119.914 -0.241 0.000 2.343 205 V HA -0.302 3.762 4.120 -0.093 0.000 0.247 205 V C 2.449 178.422 176.094 -0.203 0.000 1.051 205 V CA 1.924 64.041 62.300 -0.306 0.000 1.036 205 V CB -0.448 31.041 31.823 -0.557 0.000 0.654 205 V HN 0.459 nan 8.190 nan 0.000 0.451 206 Q N 0.508 120.172 119.800 -0.227 0.000 2.123 206 Q HA -0.057 4.227 4.340 -0.093 0.000 0.199 206 Q C 2.102 177.978 176.000 -0.206 0.000 0.966 206 Q CA 1.962 57.647 55.803 -0.195 0.000 0.845 206 Q CB -0.563 28.060 28.738 -0.192 0.000 0.907 206 Q HN 0.569 nan 8.270 nan 0.000 0.439 207 A N 0.186 122.822 122.820 -0.307 0.000 1.902 207 A HA -0.191 4.073 4.320 -0.093 0.000 0.217 207 A C 2.031 179.549 177.584 -0.109 0.000 1.181 207 A CA 1.401 53.269 52.037 -0.283 0.000 0.623 207 A CB -1.371 17.379 19.000 -0.418 0.000 0.818 207 A HN 0.758 nan 8.150 nan 0.000 0.443 208 W N 0.740 121.899 121.300 -0.234 0.000 2.379 208 W HA -0.116 4.487 4.660 -0.094 0.000 0.307 208 W C 1.841 178.281 176.519 -0.132 0.000 1.200 208 W CA 1.861 59.107 57.345 -0.165 0.000 1.297 208 W CB -0.208 29.154 29.460 -0.162 0.000 1.140 208 W HN 0.305 nan 8.180 nan 0.000 0.507 209 K N 0.345 120.767 120.400 0.036 0.000 2.283 209 K HA -0.136 4.128 4.320 -0.093 0.000 0.202 209 K C 2.101 178.645 176.600 -0.094 0.000 1.048 209 K CA 1.663 57.932 56.287 -0.030 0.000 0.948 209 K CB -0.228 32.258 32.500 -0.023 0.000 0.742 209 K HN 0.073 nan 8.250 nan 0.000 0.458 210 S N 0.453 116.082 115.700 -0.117 0.000 2.489 210 S HA 0.013 4.427 4.470 -0.093 0.000 0.228 210 S C 0.607 175.128 174.600 -0.130 0.000 0.995 210 S CA 0.290 58.423 58.200 -0.113 0.000 0.934 210 S CB 0.059 63.191 63.200 -0.114 0.000 0.771 210 S HN -0.031 nan 8.310 nan 0.000 0.522 211 K N 2.078 122.364 120.400 -0.189 0.000 2.218 211 K HA 0.321 4.585 4.320 -0.093 0.000 0.276 211 K C 0.786 177.277 176.600 -0.182 0.000 1.022 211 K CA -0.252 55.912 56.287 -0.205 0.000 0.946 211 K CB 0.804 33.119 32.500 -0.310 0.000 1.000 211 K HN 0.201 nan 8.250 nan 0.000 0.468 212 K N 0.789 121.109 120.400 -0.133 0.000 2.009 212 K HA -0.064 4.200 4.320 -0.093 0.000 0.210 212 K C 0.209 176.734 176.600 -0.126 0.000 1.049 212 K CA 1.317 57.542 56.287 -0.105 0.000 0.929 212 K CB 0.087 32.542 32.500 -0.074 0.000 0.714 212 K HN 0.472 nan 8.250 nan 0.000 0.440 213 T N 3.184 117.652 114.554 -0.144 0.000 3.009 213 T HA 0.218 4.512 4.350 -0.093 0.000 0.346 213 T C -2.756 171.804 174.700 -0.233 0.000 1.092 213 T CA -1.454 60.557 62.100 -0.147 0.000 1.080 213 T CB 2.030 70.857 68.868 -0.067 0.000 1.037 213 T HN -0.012 nan 8.240 nan 0.000 0.487 214 P HA 0.355 nan 4.420 nan 0.000 0.279 214 P C -0.696 176.255 177.300 -0.582 0.000 1.239 214 P CA -0.686 61.941 63.100 -0.789 0.000 0.789 214 P CB 0.905 31.493 31.700 -1.853 0.000 0.933 215 M N 2.200 121.563 119.600 -0.394 0.000 2.393 215 M HA 0.653 5.077 4.480 -0.093 0.000 0.299 215 M C -1.071 175.182 176.300 -0.079 0.000 1.103 215 M CA -0.312 54.818 55.300 -0.284 0.000 0.910 215 M CB 2.398 34.851 32.600 -0.246 0.000 1.659 215 M HN 0.567 nan 8.290 nan 0.000 0.445 216 G N 3.562 112.414 108.800 0.087 0.000 2.642 216 G HA2 0.861 4.765 3.960 -0.093 0.000 0.293 216 G HA3 0.861 4.765 3.960 -0.093 0.000 0.293 216 G C -1.928 173.066 174.900 0.155 0.000 1.341 216 G CA -0.659 44.521 45.100 0.133 0.000 0.916 216 G HN 0.813 nan 8.290 nan 0.000 0.474 217 F N -0.722 119.198 119.950 -0.051 0.000 2.678 217 F HA 0.769 5.238 4.527 -0.096 0.000 0.308 217 F C -0.245 175.542 175.800 -0.021 0.000 1.118 217 F CA -1.365 56.603 58.000 -0.053 0.000 0.959 217 F CB 1.353 40.304 39.000 -0.082 0.000 1.305 217 F HN 0.630 nan 8.300 nan 0.000 0.443 218 S N 0.994 116.790 115.700 0.160 0.000 2.565 218 S HA 0.626 5.040 4.470 -0.093 0.000 0.290 218 S C -1.560 173.251 174.600 0.352 0.000 1.150 218 S CA -0.601 57.675 58.200 0.127 0.000 1.058 218 S CB 1.689 64.933 63.200 0.073 0.000 1.032 218 S HN 0.857 nan 8.310 nan 0.000 0.510 219 Y N 1.396 121.823 120.300 0.212 0.000 2.326 219 Y HA 0.446 4.936 4.550 -0.100 0.000 0.331 219 Y C -1.074 174.958 175.900 0.220 0.000 0.962 219 Y CA -0.874 57.409 58.100 0.305 0.000 1.167 219 Y CB 1.372 40.125 38.460 0.489 0.000 1.148 219 Y HN 0.841 nan 8.280 nan 0.000 0.463 220 D N 4.618 124.860 120.400 -0.264 0.000 2.443 220 D HA 0.215 4.799 4.640 -0.093 0.000 0.221 220 D C -0.692 175.454 176.300 -0.257 0.000 1.097 220 D CA -0.082 53.830 54.000 -0.147 0.000 0.865 220 D CB 0.883 41.631 40.800 -0.086 0.000 1.034 220 D HN 0.475 nan 8.370 nan 0.000 0.511 221 T N 3.427 117.990 114.554 0.015 0.000 2.901 221 T HA 0.120 4.414 4.350 -0.093 0.000 0.301 221 T C 0.491 175.269 174.700 0.130 0.000 1.012 221 T CA -0.344 61.845 62.100 0.149 0.000 1.135 221 T CB 0.646 69.824 68.868 0.517 0.000 0.936 221 T HN 0.305 nan 8.240 nan 0.000 0.539 222 R N 1.991 122.531 120.500 0.067 0.000 2.316 222 R HA 0.209 4.493 4.340 -0.093 0.000 0.314 222 R C -0.157 176.247 176.300 0.174 0.000 1.069 222 R CA -0.357 55.784 56.100 0.068 0.000 0.959 222 R CB -0.400 29.882 30.300 -0.029 0.000 0.987 222 R HN 0.918 nan 8.270 nan 0.000 0.446 223 C N 5.609 125.044 119.300 0.226 0.000 3.514 223 C HA -0.165 4.239 4.460 -0.093 0.000 0.286 223 C C 1.339 176.543 174.990 0.357 0.000 1.302 223 C CA 0.255 59.462 59.018 0.315 0.000 2.239 223 C CB -2.976 25.022 27.740 0.431 0.000 1.429 223 C HN 1.047 nan 8.230 nan 0.000 0.565 224 F N 1.741 121.812 119.950 0.202 0.000 2.087 224 F HA -0.211 4.284 4.527 -0.053 0.000 0.299 224 F C 1.971 177.882 175.800 0.186 0.000 1.100 224 F CA 2.355 60.473 58.000 0.196 0.000 1.226 224 F CB 0.011 39.113 39.000 0.171 0.000 0.983 224 F HN 0.459 nan 8.300 nan 0.000 0.479 225 D N -0.254 120.408 120.400 0.437 0.000 2.133 225 D HA -0.179 4.406 4.640 -0.093 0.000 0.195 225 D C 2.425 178.797 176.300 0.120 0.000 0.997 225 D CA 1.719 55.896 54.000 0.295 0.000 0.840 225 D CB -0.503 40.464 40.800 0.280 0.000 0.947 225 D HN 0.263 nan 8.370 nan 0.000 0.452 226 S N -0.566 115.214 115.700 0.132 0.000 2.453 226 S HA -0.100 4.315 4.470 -0.093 0.000 0.231 226 S C 2.031 176.570 174.600 -0.101 0.000 1.005 226 S CA 1.343 59.514 58.200 -0.049 0.000 0.949 226 S CB -0.211 62.911 63.200 -0.130 0.000 0.774 226 S HN 0.529 nan 8.310 nan 0.000 0.510 227 T N -0.353 114.226 114.554 0.041 0.000 3.055 227 T HA 0.116 4.410 4.350 -0.093 0.000 0.265 227 T C 0.627 175.248 174.700 -0.132 0.000 1.111 227 T CA 0.061 62.175 62.100 0.024 0.000 1.118 227 T CB -0.432 68.410 68.868 -0.043 0.000 0.909 227 T HN 0.045 nan 8.240 nan 0.000 0.501 228 V N 4.089 123.893 119.914 -0.182 0.000 2.479 228 V HA 0.299 4.363 4.120 -0.093 0.000 0.281 228 V C 1.173 177.215 176.094 -0.087 0.000 1.031 228 V CA -0.275 61.945 62.300 -0.134 0.000 1.038 228 V CB 0.061 31.854 31.823 -0.050 0.000 0.981 228 V HN 0.714 nan 8.190 nan 0.000 0.478 229 T N 1.163 115.676 114.554 -0.068 0.000 2.862 229 T HA 0.337 4.631 4.350 -0.093 0.000 0.276 229 T C 0.960 175.635 174.700 -0.043 0.000 0.974 229 T CA -0.595 61.468 62.100 -0.061 0.000 0.966 229 T CB 1.269 70.105 68.868 -0.053 0.000 1.072 229 T HN 0.626 nan 8.240 nan 0.000 0.538 230 E N 0.353 120.528 120.200 -0.041 0.000 2.110 230 E HA -0.129 4.165 4.350 -0.093 0.000 0.193 230 E C 2.410 179.003 176.600 -0.012 0.000 0.988 230 E CA 1.414 57.801 56.400 -0.021 0.000 0.804 230 E CB -0.143 29.545 29.700 -0.021 0.000 0.745 230 E HN 0.799 nan 8.360 nan 0.000 0.458 231 S N 1.019 116.706 115.700 -0.021 0.000 2.402 231 S HA -0.162 4.252 4.470 -0.093 0.000 0.229 231 S C 1.491 176.086 174.600 -0.007 0.000 1.021 231 S CA 1.056 59.247 58.200 -0.015 0.000 0.974 231 S CB -0.113 63.071 63.200 -0.027 0.000 0.800 231 S HN 0.088 nan 8.310 nan 0.000 0.484 232 D N 2.020 122.413 120.400 -0.012 0.000 2.104 232 D HA -0.015 4.569 4.640 -0.093 0.000 0.194 232 D C 1.887 178.190 176.300 0.006 0.000 0.994 232 D CA 1.262 55.267 54.000 0.009 0.000 0.830 232 D CB -0.364 40.439 40.800 0.005 0.000 0.959 232 D HN 0.475 nan 8.370 nan 0.000 0.452 233 I N 0.472 121.047 120.570 0.008 0.000 2.353 233 I HA -0.156 3.958 4.170 -0.093 0.000 0.248 233 I C 2.442 178.562 176.117 0.005 0.000 1.119 233 I CA 0.718 62.029 61.300 0.020 0.000 1.417 233 I CB -0.056 37.978 38.000 0.057 0.000 1.078 233 I HN -0.121 nan 8.210 nan 0.000 0.421 234 R N -0.041 120.463 120.500 0.006 0.000 2.115 234 R HA -0.088 4.196 4.340 -0.093 0.000 0.230 234 R C 2.251 178.532 176.300 -0.032 0.000 1.111 234 R CA 1.553 57.652 56.100 -0.001 0.000 0.976 234 R CB -0.448 29.856 30.300 0.007 0.000 0.870 234 R HN 0.301 nan 8.270 nan 0.000 0.445 235 T N 0.863 115.400 114.554 -0.028 0.000 2.777 235 T HA -0.102 4.192 4.350 -0.093 0.000 0.266 235 T C 1.422 176.041 174.700 -0.136 0.000 1.040 235 T CA 1.173 63.252 62.100 -0.035 0.000 1.141 235 T CB -0.023 68.866 68.868 0.035 0.000 0.868 235 T HN 0.340 nan 8.240 nan 0.000 0.444 236 E N 0.836 120.918 120.200 -0.196 0.000 2.097 236 E HA -0.180 4.114 4.350 -0.093 0.000 0.196 236 E C 2.341 178.429 176.600 -0.853 0.000 1.000 236 E CA 0.979 57.090 56.400 -0.481 0.000 0.804 236 E CB -0.071 29.393 29.700 -0.393 0.000 0.740 236 E HN 0.367 nan 8.360 nan 0.000 0.454 237 E N 0.688 120.624 120.200 -0.441 0.000 2.077 237 E HA -0.208 4.087 4.350 -0.093 0.000 0.193 237 E C 2.033 178.550 176.600 -0.138 0.000 0.989 237 E CA 1.224 57.495 56.400 -0.214 0.000 0.800 237 E CB -0.073 29.637 29.700 0.016 0.000 0.746 237 E HN 0.230 nan 8.360 nan 0.000 0.452 238 A N 0.897 123.647 122.820 -0.117 0.000 1.933 238 A HA -0.128 4.137 4.320 -0.093 0.000 0.218 238 A C 2.323 179.873 177.584 -0.057 0.000 1.175 238 A CA 1.176 53.182 52.037 -0.052 0.000 0.628 238 A CB -0.537 18.444 19.000 -0.032 0.000 0.814 238 A HN 0.288 nan 8.150 nan 0.000 0.444 239 I N -1.552 118.935 120.570 -0.138 0.000 2.202 239 I HA -0.252 3.862 4.170 -0.093 0.000 0.242 239 I C 2.289 178.417 176.117 0.019 0.000 1.091 239 I CA 1.173 62.417 61.300 -0.093 0.000 1.368 239 I CB -0.494 37.422 38.000 -0.141 0.000 1.058 239 I HN 0.360 nan 8.210 nan 0.000 0.410 240 Y N 1.054 121.361 120.300 0.011 0.000 2.151 240 Y HA -0.255 4.240 4.550 -0.092 0.000 0.284 240 Y C 2.619 178.529 175.900 0.017 0.000 1.166 240 Y CA 0.770 58.878 58.100 0.013 0.000 1.163 240 Y CB -1.143 37.337 38.460 0.033 0.000 0.974 240 Y HN 0.278 nan 8.280 nan 0.000 0.511 241 Q N -1.328 118.570 119.800 0.163 0.000 2.436 241 Q HA -0.098 4.186 4.340 -0.093 0.000 0.209 241 Q C 2.262 178.301 176.000 0.065 0.000 0.965 241 Q CA 0.827 56.690 55.803 0.100 0.000 0.910 241 Q CB -0.716 28.063 28.738 0.069 0.000 0.980 241 Q HN 0.522 nan 8.270 nan 0.000 0.491 242 C N 0.159 119.493 119.300 0.057 0.000 2.448 242 C HA -0.014 4.390 4.460 -0.093 0.000 0.280 242 C C 1.587 176.599 174.990 0.036 0.000 1.398 242 C CA -0.702 58.338 59.018 0.036 0.000 1.774 242 C CB -0.693 27.061 27.740 0.024 0.000 1.888 242 C HN 0.411 nan 8.230 nan 0.000 0.519 243 C N 1.636 120.966 119.300 0.050 0.000 2.705 243 C HA 0.173 4.577 4.460 -0.093 0.000 0.382 243 C C 0.502 175.512 174.990 0.034 0.000 1.322 243 C CA -0.249 58.792 59.018 0.038 0.000 2.290 243 C CB -0.322 27.444 27.740 0.043 0.000 2.650 243 C HN 0.531 nan 8.230 nan 0.000 0.695 244 D N 1.193 121.607 120.400 0.024 0.000 2.338 244 D HA 0.472 5.056 4.640 -0.093 0.000 0.255 244 D C -0.637 175.680 176.300 0.029 0.000 1.237 244 D CA 0.346 54.360 54.000 0.024 0.000 0.883 244 D CB 0.055 40.865 40.800 0.017 0.000 1.087 244 D HN 0.380 nan 8.370 nan 0.000 0.485 245 L N 2.494 123.739 121.223 0.036 0.000 2.333 245 L HA 0.392 4.676 4.340 -0.093 0.000 0.263 245 L C 0.382 177.279 176.870 0.046 0.000 1.014 245 L CA -1.248 53.619 54.840 0.045 0.000 0.820 245 L CB 1.836 43.929 42.059 0.057 0.000 1.352 245 L HN 0.375 nan 8.230 nan 0.000 0.421 246 D N 1.409 121.842 120.400 0.055 0.000 2.399 246 D HA 0.071 4.655 4.640 -0.093 0.000 0.241 246 D C -1.851 174.488 176.300 0.066 0.000 1.133 246 D CA -1.236 52.799 54.000 0.058 0.000 0.890 246 D CB 2.096 42.938 40.800 0.069 0.000 1.201 246 D HN 0.216 nan 8.370 nan 0.000 0.432 247 P HA -0.157 nan 4.420 nan 0.000 0.216 247 P C 1.165 178.501 177.300 0.059 0.000 1.153 247 P CA 1.444 64.573 63.100 0.048 0.000 0.858 247 P CB 0.214 31.936 31.700 0.038 0.000 0.789 248 Q N -0.959 118.900 119.800 0.098 0.000 2.124 248 Q HA -0.127 4.157 4.340 -0.093 0.000 0.202 248 Q C 2.217 178.304 176.000 0.145 0.000 0.977 248 Q CA 1.581 57.467 55.803 0.139 0.000 0.850 248 Q CB -0.651 28.257 28.738 0.284 0.000 0.901 248 Q HN 0.184 nan 8.270 nan 0.000 0.429 249 A N 1.249 124.180 122.820 0.185 0.000 1.933 249 A HA -0.190 4.074 4.320 -0.093 0.000 0.218 249 A C 1.979 179.616 177.584 0.089 0.000 1.175 249 A CA 1.167 53.315 52.037 0.185 0.000 0.628 249 A CB -0.353 18.744 19.000 0.162 0.000 0.814 249 A HN 0.212 nan 8.150 nan 0.000 0.444 250 R N -0.687 119.851 120.500 0.064 0.000 2.096 250 R HA -0.083 4.201 4.340 -0.093 0.000 0.235 250 R C 2.021 178.327 176.300 0.009 0.000 1.127 250 R CA 1.479 57.606 56.100 0.045 0.000 0.968 250 R CB -0.520 29.803 30.300 0.039 0.000 0.861 250 R HN 0.420 nan 8.270 nan 0.000 0.440 251 V N 0.861 120.759 119.914 -0.027 0.000 2.323 251 V HA -0.190 3.874 4.120 -0.093 0.000 0.244 251 V C 2.462 178.469 176.094 -0.145 0.000 1.041 251 V CA 1.898 64.148 62.300 -0.082 0.000 1.025 251 V CB -0.688 31.071 31.823 -0.106 0.000 0.656 251 V HN 0.376 nan 8.190 nan 0.000 0.451 252 A N -0.059 122.626 122.820 -0.225 0.000 1.908 252 A HA -0.192 4.072 4.320 -0.093 0.000 0.218 252 A C 2.183 179.685 177.584 -0.136 0.000 1.181 252 A CA 1.982 53.817 52.037 -0.337 0.000 0.627 252 A CB -0.588 18.035 19.000 -0.627 0.000 0.818 252 A HN 0.508 nan 8.150 nan 0.000 0.445 253 I N -0.700 119.860 120.570 -0.016 0.000 2.226 253 I HA -0.253 3.861 4.170 -0.093 0.000 0.245 253 I C 2.512 178.673 176.117 0.074 0.000 1.100 253 I CA 1.828 63.177 61.300 0.082 0.000 1.374 253 I CB -0.157 37.930 38.000 0.145 0.000 1.057 253 I HN 0.278 nan 8.210 nan 0.000 0.413 254 K N 1.116 121.534 120.400 0.030 0.000 2.032 254 K HA -0.143 4.121 4.320 -0.093 0.000 0.209 254 K C 2.138 178.715 176.600 -0.038 0.000 1.048 254 K CA 2.023 58.317 56.287 0.011 0.000 0.927 254 K CB -0.408 32.089 32.500 -0.005 0.000 0.712 254 K HN 0.115 nan 8.250 nan 0.000 0.441 255 S N 0.587 116.233 115.700 -0.090 0.000 2.368 255 S HA -0.085 4.329 4.470 -0.093 0.000 0.225 255 S C 1.838 176.339 174.600 -0.165 0.000 1.030 255 S CA 1.453 59.576 58.200 -0.128 0.000 0.999 255 S CB -0.351 62.744 63.200 -0.174 0.000 0.844 255 S HN 0.262 nan 8.310 nan 0.000 0.459 256 L N 0.912 122.012 121.223 -0.205 0.000 2.083 256 L HA -0.130 4.154 4.340 -0.093 0.000 0.209 256 L C 2.682 179.239 176.870 -0.521 0.000 1.083 256 L CA 1.152 55.749 54.840 -0.406 0.000 0.752 256 L CB -1.025 40.786 42.059 -0.412 0.000 0.899 256 L HN 0.312 nan 8.230 nan 0.000 0.433 257 T N -1.028 113.426 114.554 -0.167 0.000 2.674 257 T HA -0.149 4.145 4.350 -0.093 0.000 0.265 257 T C 1.792 176.484 174.700 -0.015 0.000 1.039 257 T CA 1.168 63.294 62.100 0.042 0.000 1.150 257 T CB -0.087 68.881 68.868 0.166 0.000 0.864 257 T HN 0.256 nan 8.240 nan 0.000 0.427 258 E N 0.958 121.137 120.200 -0.036 0.000 2.152 258 E HA 0.009 4.303 4.350 -0.093 0.000 0.192 258 E C 2.285 178.859 176.600 -0.043 0.000 0.983 258 E CA 0.842 57.227 56.400 -0.026 0.000 0.818 258 E CB -0.082 29.603 29.700 -0.025 0.000 0.758 258 E HN 0.455 nan 8.360 nan 0.000 0.467 259 R N -0.663 119.783 120.500 -0.090 0.000 2.237 259 R HA 0.139 4.423 4.340 -0.093 0.000 0.195 259 R C 1.749 177.982 176.300 -0.112 0.000 0.956 259 R CA 0.210 56.258 56.100 -0.087 0.000 1.029 259 R CB 0.364 30.604 30.300 -0.100 0.000 0.972 259 R HN 0.029 nan 8.270 nan 0.000 0.493 260 L N -2.192 118.922 121.223 -0.181 0.000 2.691 260 L HA 0.197 4.481 4.340 -0.093 0.000 0.185 260 L C 1.214 178.058 176.870 -0.043 0.000 1.081 260 L CA 0.717 55.452 54.840 -0.175 0.000 0.865 260 L CB -0.207 41.672 42.059 -0.301 0.000 1.370 260 L HN -0.140 nan 8.230 nan 0.000 0.488 261 Y N -0.473 119.842 120.300 0.025 0.000 2.242 261 Y HA -0.035 4.455 4.550 -0.099 0.000 0.291 261 Y C 2.702 178.606 175.900 0.008 0.000 1.137 261 Y CA 1.348 59.470 58.100 0.037 0.000 1.181 261 Y CB -1.116 37.391 38.460 0.078 0.000 0.989 261 Y HN 0.078 nan 8.280 nan 0.000 0.527 262 V N -0.825 119.172 119.914 0.138 0.000 2.970 262 V HA 0.201 4.265 4.120 -0.093 0.000 0.260 262 V C 0.966 177.069 176.094 0.015 0.000 1.100 262 V CA 1.554 63.895 62.300 0.067 0.000 1.122 262 V CB -0.555 31.297 31.823 0.049 0.000 0.721 262 V HN 0.575 nan 8.190 nan 0.000 0.483 263 G N -2.463 106.327 108.800 -0.016 0.000 2.359 263 G HA2 0.534 4.438 3.960 -0.093 0.000 0.293 263 G HA3 0.534 4.438 3.960 -0.093 0.000 0.293 263 G C -0.374 174.382 174.900 -0.240 0.000 1.300 263 G CA -0.144 44.887 45.100 -0.114 0.000 0.888 263 G HN 1.235 nan 8.290 nan 0.000 0.541 264 G N -1.088 107.305 108.800 -0.678 0.000 2.352 264 G HA2 0.670 4.574 3.960 -0.093 0.000 0.302 264 G HA3 0.670 4.574 3.960 -0.093 0.000 0.302 264 G C -3.490 170.685 174.900 -1.207 0.000 1.370 264 G CA 0.207 44.769 45.100 -0.895 0.000 0.918 264 G HN 0.887 nan 8.290 nan 0.000 0.610 265 P HA 0.482 nan 4.420 nan 0.000 0.275 265 P C -0.501 176.684 177.300 -0.191 0.000 1.228 265 P CA -0.177 62.734 63.100 -0.315 0.000 0.786 265 P CB 1.043 32.724 31.700 -0.032 0.000 0.927 266 L N 2.356 123.525 121.223 -0.090 0.000 2.305 266 L HA 0.437 4.721 4.340 -0.093 0.000 0.284 266 L C 0.454 177.328 176.870 0.006 0.000 1.013 266 L CA -0.210 54.612 54.840 -0.030 0.000 0.819 266 L CB 1.523 43.611 42.059 0.050 0.000 1.227 266 L HN 0.258 nan 8.230 nan 0.000 0.417 267 T N 1.586 116.122 114.554 -0.030 0.000 2.823 267 T HA 0.345 4.639 4.350 -0.093 0.000 0.279 267 T C -0.113 174.570 174.700 -0.029 0.000 0.998 267 T CA -0.804 61.282 62.100 -0.022 0.000 0.994 267 T CB 1.464 70.305 68.868 -0.045 0.000 0.960 267 T HN 0.643 nan 8.240 nan 0.000 0.448 268 N N 0.612 119.311 118.700 -0.001 0.000 2.418 268 N HA 0.146 4.830 4.740 -0.093 0.000 0.283 268 N C 1.390 176.893 175.510 -0.012 0.000 1.267 268 N CA -0.409 52.641 53.050 -0.000 0.000 0.975 268 N CB 0.058 38.556 38.487 0.018 0.000 1.167 268 N HN 0.444 nan 8.380 nan 0.000 0.581 269 S N -1.205 114.498 115.700 0.003 0.000 2.474 269 S HA -0.044 4.370 4.470 -0.093 0.000 0.235 269 S C 1.187 175.785 174.600 -0.002 0.000 0.997 269 S CA 0.341 58.546 58.200 0.007 0.000 0.949 269 S CB -0.374 62.844 63.200 0.030 0.000 0.766 269 S HN 0.588 nan 8.310 nan 0.000 0.517 270 R N 0.567 121.067 120.500 -0.001 0.000 2.317 270 R HA 0.283 4.567 4.340 -0.093 0.000 0.208 270 R C 1.473 177.767 176.300 -0.011 0.000 0.914 270 R CA 0.399 56.496 56.100 -0.004 0.000 1.060 270 R CB -0.090 30.212 30.300 0.002 0.000 1.015 270 R HN 0.575 nan 8.270 nan 0.000 0.498 271 G N 1.494 110.284 108.800 -0.016 0.000 2.157 271 G HA2 -0.290 3.614 3.960 -0.093 0.000 0.248 271 G HA3 -0.290 3.614 3.960 -0.093 0.000 0.248 271 G C -0.225 174.670 174.900 -0.007 0.000 0.979 271 G CA -0.104 44.983 45.100 -0.021 0.000 0.650 271 G HN 0.392 nan 8.290 nan 0.000 0.529 272 E N 0.232 120.435 120.200 0.004 0.000 2.343 272 E HA 0.377 4.671 4.350 -0.093 0.000 0.269 272 E C 0.198 176.816 176.600 0.029 0.000 1.047 272 E CA -0.751 55.660 56.400 0.017 0.000 0.874 272 E CB 0.635 30.348 29.700 0.022 0.000 1.033 272 E HN 0.190 nan 8.360 nan 0.000 0.409 273 N N 1.656 120.380 118.700 0.040 0.000 2.431 273 N HA -0.015 4.669 4.740 -0.093 0.000 0.265 273 N C -0.304 175.260 175.510 0.091 0.000 1.184 273 N CA -0.019 53.066 53.050 0.059 0.000 0.943 273 N CB 0.398 38.922 38.487 0.060 0.000 1.080 273 N HN 0.427 nan 8.380 nan 0.000 0.477 274 C N 2.146 121.518 119.300 0.120 0.000 2.551 274 C HA 0.539 4.943 4.460 -0.093 0.000 0.277 274 C C 1.267 176.436 174.990 0.298 0.000 1.349 274 C CA 0.678 59.822 59.018 0.209 0.000 1.750 274 C CB -1.274 26.612 27.740 0.243 0.000 2.058 274 C HN 0.901 nan 8.230 nan 0.000 0.518 275 G N -1.721 107.185 108.800 0.175 0.000 2.368 275 G HA2 0.322 4.226 3.960 -0.093 0.000 0.269 275 G HA3 0.322 4.226 3.960 -0.093 0.000 0.269 275 G C -2.183 172.747 174.900 0.050 0.000 1.291 275 G CA -0.423 44.729 45.100 0.087 0.000 0.903 275 G HN 0.038 nan 8.290 nan 0.000 0.483 276 Y N 0.507 120.689 120.300 -0.196 0.000 2.470 276 Y HA 0.749 5.233 4.550 -0.111 0.000 0.341 276 Y C 0.014 175.780 175.900 -0.223 0.000 1.021 276 Y CA -0.879 57.128 58.100 -0.155 0.000 1.025 276 Y CB 2.004 40.386 38.460 -0.130 0.000 1.266 276 Y HN 0.713 nan 8.280 nan 0.000 0.448 277 R N 4.621 124.905 120.500 -0.361 0.000 2.460 277 R HA 0.566 4.850 4.340 -0.093 0.000 0.303 277 R C -0.781 175.346 176.300 -0.289 0.000 0.968 277 R CA -0.592 55.264 56.100 -0.406 0.000 0.889 277 R CB 1.001 31.108 30.300 -0.321 0.000 1.123 277 R HN 0.929 nan 8.270 nan 0.000 0.455 278 R N 3.063 123.356 120.500 -0.345 0.000 2.668 278 R HA 0.216 4.500 4.340 -0.093 0.000 0.435 278 R C -0.673 175.485 176.300 -0.236 0.000 1.059 278 R CA -0.301 55.688 56.100 -0.186 0.000 1.073 278 R CB 0.441 30.676 30.300 -0.108 0.000 1.401 278 R HN 0.809 nan 8.270 nan 0.000 0.590 279 C N -2.105 117.006 119.300 -0.315 0.000 3.321 279 C HA 0.610 5.014 4.460 -0.093 0.000 0.363 279 C C -0.315 174.600 174.990 -0.124 0.000 1.705 279 C CA -1.520 57.357 59.018 -0.236 0.000 1.298 279 C CB 1.114 28.650 27.740 -0.341 0.000 2.086 279 C HN 0.339 nan 8.230 nan 0.000 0.438 280 R N 1.245 121.725 120.500 -0.034 0.000 2.484 280 R HA 0.475 4.759 4.340 -0.093 0.000 0.293 280 R C 0.109 176.461 176.300 0.087 0.000 1.023 280 R CA 0.941 57.075 56.100 0.057 0.000 1.037 280 R CB -0.134 30.242 30.300 0.127 0.000 0.951 280 R HN 1.178 nan 8.270 nan 0.000 0.418 281 A N 3.597 126.483 122.820 0.110 0.000 2.409 281 A HA 0.211 4.475 4.320 -0.093 0.000 0.262 281 A C 1.003 178.686 177.584 0.166 0.000 1.113 281 A CA 0.130 52.257 52.037 0.149 0.000 0.790 281 A CB 0.427 19.523 19.000 0.159 0.000 1.046 281 A HN 1.014 nan 8.150 nan 0.000 0.496 282 S N 1.959 117.772 115.700 0.188 0.000 2.522 282 S HA 0.108 4.523 4.470 -0.093 0.000 0.227 282 S C 1.006 175.705 174.600 0.165 0.000 0.986 282 S CA 0.703 59.009 58.200 0.176 0.000 0.929 282 S CB 0.052 63.362 63.200 0.184 0.000 0.769 282 S HN 1.303 nan 8.310 nan 0.000 0.529 283 G N 1.738 110.658 108.800 0.200 0.000 4.644 283 G HA2 0.533 4.437 3.960 -0.093 0.000 0.307 283 G HA3 0.533 4.437 3.960 -0.093 0.000 0.307 283 G C -0.253 174.775 174.900 0.213 0.000 1.331 283 G CA -0.088 45.137 45.100 0.208 0.000 1.059 283 G HN 0.627 nan 8.290 nan 0.000 0.590 284 V N -2.359 117.659 119.914 0.174 0.000 3.126 284 V HA 0.595 4.659 4.120 -0.093 0.000 0.314 284 V C 1.261 177.425 176.094 0.118 0.000 1.138 284 V CA -0.961 61.454 62.300 0.193 0.000 1.034 284 V CB 1.690 33.684 31.823 0.285 0.000 1.075 284 V HN 0.074 nan 8.190 nan 0.000 0.442 285 L N 2.077 123.382 121.223 0.136 0.000 2.131 285 L HA -0.014 4.270 4.340 -0.093 0.000 0.210 285 L C 2.266 179.143 176.870 0.010 0.000 1.092 285 L CA 3.025 57.928 54.840 0.105 0.000 0.759 285 L CB -0.683 41.466 42.059 0.151 0.000 0.903 285 L HN 1.093 nan 8.230 nan 0.000 0.435 286 T N -6.023 108.455 114.554 -0.126 0.000 3.129 286 T HA 0.007 4.301 4.350 -0.093 0.000 0.251 286 T C 1.568 176.203 174.700 -0.109 0.000 1.117 286 T CA 0.704 62.681 62.100 -0.205 0.000 1.034 286 T CB -0.667 67.909 68.868 -0.486 0.000 0.968 286 T HN 0.249 nan 8.240 nan 0.000 0.526 287 T N 1.981 116.507 114.554 -0.047 0.000 2.652 287 T HA -0.155 4.139 4.350 -0.093 0.000 0.267 287 T C 2.209 176.929 174.700 0.034 0.000 1.039 287 T CA 1.798 63.910 62.100 0.020 0.000 1.153 287 T CB -0.634 68.272 68.868 0.063 0.000 0.863 287 T HN 0.542 nan 8.240 nan 0.000 0.428 288 S N -0.239 115.461 115.700 0.000 0.000 2.355 288 S HA -0.144 4.270 4.470 -0.093 0.000 0.222 288 S C 2.459 177.083 174.600 0.040 0.000 1.031 288 S CA 1.371 59.568 58.200 -0.004 0.000 0.993 288 S CB -0.949 62.160 63.200 -0.152 0.000 0.859 288 S HN 0.673 nan 8.310 nan 0.000 0.453 289 C N 1.312 120.606 119.300 -0.009 0.000 2.413 289 C HA 0.059 4.464 4.460 -0.093 0.000 0.276 289 C C 2.825 177.865 174.990 0.083 0.000 1.236 289 C CA 1.252 60.279 59.018 0.014 0.000 1.735 289 C CB -1.800 25.912 27.740 -0.046 0.000 2.031 289 C HN 0.707 nan 8.230 nan 0.000 0.474 290 G N 0.354 109.212 108.800 0.096 0.000 2.421 290 G HA2 -0.201 3.703 3.960 -0.093 0.000 0.216 290 G HA3 -0.201 3.703 3.960 -0.093 0.000 0.216 290 G C 1.515 176.509 174.900 0.158 0.000 1.171 290 G CA 1.047 46.221 45.100 0.122 0.000 0.775 290 G HN 0.594 nan 8.290 nan 0.000 0.543 291 N N 0.449 119.247 118.700 0.163 0.000 2.120 291 N HA -0.081 4.603 4.740 -0.093 0.000 0.188 291 N C 2.398 177.972 175.510 0.106 0.000 1.024 291 N CA 1.623 54.787 53.050 0.191 0.000 0.852 291 N CB -0.741 37.768 38.487 0.038 0.000 1.003 291 N HN 0.240 nan 8.380 nan 0.000 0.424 292 T N 1.675 116.293 114.554 0.106 0.000 2.708 292 T HA -0.008 4.286 4.350 -0.093 0.000 0.266 292 T C 2.129 176.921 174.700 0.153 0.000 1.037 292 T CA 0.684 62.861 62.100 0.128 0.000 1.146 292 T CB -0.295 68.706 68.868 0.222 0.000 0.865 292 T HN 0.128 nan 8.240 nan 0.000 0.435 293 L N 0.579 121.877 121.223 0.125 0.000 2.046 293 L HA -0.124 4.160 4.340 -0.093 0.000 0.208 293 L C 2.934 179.919 176.870 0.191 0.000 1.077 293 L CA 1.269 56.184 54.840 0.126 0.000 0.747 293 L CB -0.936 41.164 42.059 0.067 0.000 0.896 293 L HN 0.289 nan 8.230 nan 0.000 0.432 294 T N -1.479 113.199 114.554 0.207 0.000 2.812 294 T HA -0.212 4.082 4.350 -0.093 0.000 0.264 294 T C 2.006 176.895 174.700 0.315 0.000 1.042 294 T CA 1.339 63.582 62.100 0.239 0.000 1.140 294 T CB -0.409 68.615 68.868 0.259 0.000 0.870 294 T HN 0.451 nan 8.240 nan 0.000 0.445 295 C N 0.793 120.339 119.300 0.410 0.000 2.432 295 C HA -0.111 4.293 4.460 -0.093 0.000 0.277 295 C C 2.398 177.543 174.990 0.258 0.000 1.249 295 C CA 0.650 59.899 59.018 0.385 0.000 1.725 295 C CB -1.398 26.453 27.740 0.185 0.000 2.028 295 C HN 0.658 nan 8.230 nan 0.000 0.477 296 Y N 1.356 121.720 120.300 0.107 0.000 2.145 296 Y HA -0.103 4.390 4.550 -0.095 0.000 0.286 296 Y C 2.070 177.987 175.900 0.028 0.000 1.145 296 Y CA 2.155 60.293 58.100 0.063 0.000 1.148 296 Y CB -0.459 38.023 38.460 0.036 0.000 0.981 296 Y HN 0.358 nan 8.280 nan 0.000 0.507 297 I N 0.259 120.809 120.570 -0.032 0.000 2.179 297 I HA -0.331 3.783 4.170 -0.093 0.000 0.242 297 I C 2.356 178.318 176.117 -0.258 0.000 1.088 297 I CA 1.776 62.930 61.300 -0.243 0.000 1.357 297 I CB -0.432 37.438 38.000 -0.218 0.000 1.051 297 I HN 0.170 nan 8.210 nan 0.000 0.409 298 K N 0.874 121.229 120.400 -0.074 0.000 2.026 298 K HA -0.140 4.124 4.320 -0.093 0.000 0.208 298 K C 2.274 178.895 176.600 0.036 0.000 1.048 298 K CA 1.583 57.870 56.287 -0.000 0.000 0.929 298 K CB -0.302 32.290 32.500 0.153 0.000 0.713 298 K HN 0.311 nan 8.250 nan 0.000 0.439 299 A N 1.510 124.343 122.820 0.021 0.000 1.898 299 A HA -0.174 4.091 4.320 -0.093 0.000 0.216 299 A C 2.120 179.736 177.584 0.054 0.000 1.181 299 A CA 1.445 53.533 52.037 0.084 0.000 0.620 299 A CB -0.440 18.680 19.000 0.200 0.000 0.819 299 A HN 0.226 nan 8.150 nan 0.000 0.442 300 R N -0.416 119.983 120.500 -0.169 0.000 2.075 300 R HA -0.065 4.219 4.340 -0.093 0.000 0.232 300 R C 2.255 178.483 176.300 -0.119 0.000 1.126 300 R CA 1.383 57.350 56.100 -0.221 0.000 0.963 300 R CB -0.369 29.599 30.300 -0.553 0.000 0.858 300 R HN 0.431 nan 8.270 nan 0.000 0.435 301 A N 0.610 123.365 122.820 -0.108 0.000 1.898 301 A HA -0.055 4.210 4.320 -0.093 0.000 0.216 301 A C 2.320 179.942 177.584 0.063 0.000 1.181 301 A CA 1.534 53.570 52.037 -0.003 0.000 0.620 301 A CB -0.702 18.304 19.000 0.010 0.000 0.819 301 A HN 0.519 nan 8.150 nan 0.000 0.442 302 A N -1.108 121.763 122.820 0.086 0.000 1.969 302 A HA -0.131 4.133 4.320 -0.093 0.000 0.218 302 A C 2.247 179.864 177.584 0.055 0.000 1.169 302 A CA 1.520 53.487 52.037 -0.118 0.000 0.635 302 A CB -1.238 17.354 19.000 -0.681 0.000 0.810 302 A HN 0.581 nan 8.150 nan 0.000 0.445 303 C N -0.851 118.589 119.300 0.234 0.000 2.413 303 C HA -0.117 4.287 4.460 -0.093 0.000 0.276 303 C C 2.901 177.914 174.990 0.037 0.000 1.248 303 C CA 1.255 60.419 59.018 0.244 0.000 1.742 303 C CB -1.306 26.530 27.740 0.160 0.000 2.017 303 C HN 0.611 nan 8.230 nan 0.000 0.481 304 R N 0.785 121.212 120.500 -0.122 0.000 2.075 304 R HA -0.053 4.231 4.340 -0.093 0.000 0.232 304 R C 2.408 178.481 176.300 -0.379 0.000 1.126 304 R CA 1.494 57.392 56.100 -0.337 0.000 0.963 304 R CB -0.503 29.402 30.300 -0.659 0.000 0.858 304 R HN 0.518 nan 8.270 nan 0.000 0.435 305 A N 1.097 123.728 122.820 -0.314 0.000 2.019 305 A HA -0.069 4.195 4.320 -0.093 0.000 0.219 305 A C 2.179 179.754 177.584 -0.014 0.000 1.164 305 A CA 1.650 53.643 52.037 -0.074 0.000 0.644 305 A CB -0.381 18.619 19.000 0.000 0.000 0.805 305 A HN 0.393 nan 8.150 nan 0.000 0.449 306 A N -1.833 120.994 122.820 0.011 0.000 2.218 306 A HA 0.410 4.674 4.320 -0.093 0.000 0.209 306 A C 1.821 179.430 177.584 0.042 0.000 1.168 306 A CA 1.170 53.243 52.037 0.060 0.000 0.804 306 A CB -0.866 18.242 19.000 0.178 0.000 0.834 306 A HN 1.850 nan 8.150 nan 0.000 0.482 307 G N -0.700 108.112 108.800 0.020 0.000 2.179 307 G HA2 -0.230 3.674 3.960 -0.093 0.000 0.257 307 G HA3 -0.230 3.674 3.960 -0.093 0.000 0.257 307 G C 0.078 174.991 174.900 0.022 0.000 1.010 307 G CA 0.320 45.431 45.100 0.017 0.000 0.736 307 G HN 0.461 nan 8.290 nan 0.000 0.513 308 L N 0.285 121.530 121.223 0.036 0.000 2.462 308 L HA 0.210 4.494 4.340 -0.093 0.000 0.272 308 L C 1.090 177.970 176.870 0.018 0.000 1.166 308 L CA 0.047 54.910 54.840 0.038 0.000 0.880 308 L CB 0.585 42.686 42.059 0.070 0.000 1.142 308 L HN 0.326 nan 8.230 nan 0.000 0.473 309 Q N 2.725 122.529 119.800 0.007 0.000 2.279 309 Q HA 0.106 4.391 4.340 -0.093 0.000 0.256 309 Q C -0.170 175.820 176.000 -0.016 0.000 0.937 309 Q CA -0.439 55.361 55.803 -0.004 0.000 0.933 309 Q CB 0.744 29.477 28.738 -0.009 0.000 1.189 309 Q HN 0.483 nan 8.270 nan 0.000 0.417 310 D N 1.502 121.893 120.400 -0.015 0.000 2.828 310 D HA -0.175 4.409 4.640 -0.093 0.000 0.241 310 D C -1.427 174.855 176.300 -0.029 0.000 1.142 310 D CA 0.140 54.126 54.000 -0.024 0.000 0.755 310 D CB -1.001 39.776 40.800 -0.040 0.000 1.014 310 D HN 0.566 nan 8.370 nan 0.000 0.420 311 C N 1.629 120.921 119.300 -0.013 0.000 2.499 311 C HA 0.520 4.924 4.460 -0.093 0.000 0.386 311 C C 0.824 175.813 174.990 -0.002 0.000 1.293 311 C CA -0.138 58.871 59.018 -0.015 0.000 1.884 311 C CB 0.361 28.102 27.740 0.003 0.000 2.509 311 C HN 0.476 nan 8.230 nan 0.000 0.566 312 T N 6.351 120.894 114.554 -0.019 0.000 2.770 312 T HA 0.551 4.845 4.350 -0.093 0.000 0.283 312 T C -0.251 174.485 174.700 0.060 0.000 0.988 312 T CA -0.245 61.872 62.100 0.029 0.000 0.957 312 T CB 0.870 69.703 68.868 -0.057 0.000 0.930 312 T HN 0.759 nan 8.240 nan 0.000 0.443 313 M N 2.618 122.307 119.600 0.150 0.000 2.598 313 M HA 0.856 5.280 4.480 -0.093 0.000 0.317 313 M C -1.720 174.694 176.300 0.190 0.000 1.179 313 M CA -1.289 54.082 55.300 0.118 0.000 0.936 313 M CB 1.832 34.487 32.600 0.091 0.000 1.713 313 M HN 0.381 nan 8.290 nan 0.000 0.460 314 L N 3.115 124.394 121.223 0.093 0.000 2.376 314 L HA 0.735 5.019 4.340 -0.093 0.000 0.275 314 L C -1.684 175.148 176.870 -0.063 0.000 0.987 314 L CA -0.420 54.407 54.840 -0.022 0.000 0.828 314 L CB 2.083 44.123 42.059 -0.031 0.000 1.249 314 L HN 0.706 nan 8.230 nan 0.000 0.409 315 V N 4.087 123.944 119.914 -0.095 0.000 2.487 315 V HA 0.469 4.533 4.120 -0.093 0.000 0.298 315 V C -0.745 175.175 176.094 -0.291 0.000 1.028 315 V CA -0.481 61.764 62.300 -0.092 0.000 0.860 315 V CB 1.629 33.494 31.823 0.070 0.000 0.991 315 V HN 0.853 nan 8.190 nan 0.000 0.427 316 C N 4.837 123.911 119.300 -0.377 0.000 2.534 316 C HA 0.747 5.151 4.460 -0.093 0.000 0.309 316 C C 1.273 176.112 174.990 -0.250 0.000 1.072 316 C CA 0.039 58.620 59.018 -0.728 0.000 1.441 316 C CB -0.280 26.852 27.740 -1.013 0.000 1.906 316 C HN 1.361 nan 8.230 nan 0.000 0.429 317 G N 4.448 113.253 108.800 0.009 0.000 2.629 317 G HA2 -0.324 3.580 3.960 -0.093 0.000 0.313 317 G HA3 -0.324 3.580 3.960 -0.093 0.000 0.313 317 G C 0.849 175.598 174.900 -0.252 0.000 1.217 317 G CA 1.016 46.116 45.100 0.001 0.000 0.994 317 G HN 0.749 nan 8.290 nan 0.000 0.549 318 D N 1.302 121.465 120.400 -0.395 0.000 2.349 318 D HA 0.068 4.652 4.640 -0.093 0.000 0.224 318 D C 0.443 176.595 176.300 -0.247 0.000 1.029 318 D CA 0.905 54.477 54.000 -0.714 0.000 0.879 318 D CB -0.170 40.189 40.800 -0.736 0.000 0.906 318 D HN 0.435 nan 8.370 nan 0.000 0.528 319 D N 0.602 120.918 120.400 -0.140 0.000 2.295 319 D HA 0.272 4.856 4.640 -0.093 0.000 0.248 319 D C -1.036 175.243 176.300 -0.035 0.000 1.154 319 D CA -0.542 53.424 54.000 -0.057 0.000 0.857 319 D CB 1.116 41.872 40.800 -0.073 0.000 1.117 319 D HN 0.028 nan 8.370 nan 0.000 0.468 320 L N 5.394 126.645 121.223 0.045 0.000 2.381 320 L HA 0.480 4.764 4.340 -0.093 0.000 0.274 320 L C -1.615 175.259 176.870 0.006 0.000 0.988 320 L CA -0.751 54.126 54.840 0.062 0.000 0.824 320 L CB 1.776 43.955 42.059 0.200 0.000 1.263 320 L HN 0.152 nan 8.230 nan 0.000 0.410 321 V N 6.059 125.930 119.914 -0.071 0.000 2.735 321 V HA 0.829 4.893 4.120 -0.093 0.000 0.310 321 V C -1.435 174.497 176.094 -0.270 0.000 1.061 321 V CA -0.355 61.842 62.300 -0.172 0.000 0.913 321 V CB 2.341 34.105 31.823 -0.098 0.000 1.005 321 V HN 0.576 nan 8.190 nan 0.000 0.428 322 V N 7.536 127.106 119.914 -0.573 0.000 2.588 322 V HA 0.588 4.652 4.120 -0.093 0.000 0.304 322 V C -0.459 175.376 176.094 -0.431 0.000 1.042 322 V CA -0.429 61.513 62.300 -0.596 0.000 0.877 322 V CB 1.813 32.973 31.823 -1.105 0.000 0.996 322 V HN 0.774 nan 8.190 nan 0.000 0.425 323 I N 4.929 125.386 120.570 -0.188 0.000 2.436 323 I HA 0.694 4.808 4.170 -0.093 0.000 0.289 323 I C -0.092 175.965 176.117 -0.100 0.000 1.010 323 I CA -0.316 60.935 61.300 -0.082 0.000 1.098 323 I CB 1.718 39.728 38.000 0.016 0.000 1.266 323 I HN 0.889 nan 8.210 nan 0.000 0.434 324 C N 2.220 121.460 119.300 -0.101 0.000 3.318 324 C HA 0.704 5.108 4.460 -0.093 0.000 0.329 324 C C -0.311 174.607 174.990 -0.121 0.000 1.449 324 C CA -0.897 58.069 59.018 -0.087 0.000 1.397 324 C CB 1.389 29.111 27.740 -0.029 0.000 1.810 324 C HN 0.738 nan 8.230 nan 0.000 0.449 325 E N 1.293 121.440 120.200 -0.088 0.000 2.194 325 E HA 0.439 4.733 4.350 -0.093 0.000 0.284 325 E C 0.125 176.697 176.600 -0.047 0.000 1.035 325 E CA 0.416 56.763 56.400 -0.090 0.000 0.836 325 E CB 1.025 30.683 29.700 -0.070 0.000 1.070 325 E HN 0.803 nan 8.360 nan 0.000 0.401 326 S N 3.135 118.813 115.700 -0.036 0.000 2.549 326 S HA 0.305 4.719 4.470 -0.093 0.000 0.286 326 S C 0.502 175.114 174.600 0.021 0.000 1.314 326 S CA 0.252 58.473 58.200 0.035 0.000 1.062 326 S CB 0.572 63.843 63.200 0.119 0.000 0.865 326 S HN 0.614 nan 8.310 nan 0.000 0.498 327 A N 3.602 126.443 122.820 0.035 0.000 2.430 327 A HA 0.645 4.910 4.320 -0.093 0.000 0.243 327 A C 0.935 178.529 177.584 0.018 0.000 1.254 327 A CA 0.321 52.368 52.037 0.018 0.000 0.914 327 A CB -0.812 18.197 19.000 0.016 0.000 0.998 327 A HN 1.805 nan 8.150 nan 0.000 0.515 328 G N -2.110 106.708 108.800 0.029 0.000 2.459 328 G HA2 0.083 3.987 3.960 -0.093 0.000 0.685 328 G HA3 0.083 3.987 3.960 -0.093 0.000 0.685 328 G C 0.359 175.280 174.900 0.035 0.000 1.303 328 G CA -0.446 44.659 45.100 0.010 0.000 0.907 328 G HN 0.492 nan 8.290 nan 0.000 0.632 329 V N 0.579 120.491 119.914 -0.003 0.000 2.270 329 V HA -0.190 3.874 4.120 -0.093 0.000 0.245 329 V C 2.894 179.019 176.094 0.051 0.000 1.043 329 V CA 3.002 65.315 62.300 0.022 0.000 1.014 329 V CB -0.854 30.944 31.823 -0.041 0.000 0.645 329 V HN 0.771 nan 8.190 nan 0.000 0.447 330 Q N -0.330 119.483 119.800 0.023 0.000 2.079 330 Q HA -0.238 4.046 4.340 -0.093 0.000 0.200 330 Q C 2.289 178.303 176.000 0.023 0.000 0.974 330 Q CA 1.763 57.578 55.803 0.021 0.000 0.840 330 Q CB -0.171 28.572 28.738 0.009 0.000 0.898 330 Q HN 0.663 nan 8.270 nan 0.000 0.430 331 E N 0.861 121.075 120.200 0.023 0.000 2.051 331 E HA -0.188 4.106 4.350 -0.093 0.000 0.192 331 E C 1.600 178.215 176.600 0.026 0.000 0.991 331 E CA 1.416 57.829 56.400 0.021 0.000 0.799 331 E CB -0.084 29.628 29.700 0.019 0.000 0.748 331 E HN 0.282 nan 8.360 nan 0.000 0.449 332 D N 0.019 120.449 120.400 0.050 0.000 2.117 332 D HA -0.115 4.469 4.640 -0.093 0.000 0.197 332 D C 1.865 178.171 176.300 0.009 0.000 0.987 332 D CA 1.512 55.540 54.000 0.048 0.000 0.829 332 D CB -0.413 40.465 40.800 0.132 0.000 0.961 332 D HN 0.207 nan 8.370 nan 0.000 0.460 333 A N 1.020 123.858 122.820 0.030 0.000 1.902 333 A HA -0.061 4.203 4.320 -0.093 0.000 0.217 333 A C 2.310 179.884 177.584 -0.016 0.000 1.181 333 A CA 2.292 54.331 52.037 0.004 0.000 0.623 333 A CB -0.736 18.280 19.000 0.026 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 A N -0.712 122.106 122.820 -0.004 0.000 1.902 334 A HA -0.065 4.199 4.320 -0.093 0.000 0.217 334 A C 2.443 180.020 177.584 -0.011 0.000 1.181 334 A CA 2.034 54.067 52.037 -0.006 0.000 0.623 334 A CB -0.882 18.119 19.000 0.002 0.000 0.818 334 A HN 0.440 nan 8.150 nan 0.000 0.443 335 S N -0.626 115.066 115.700 -0.014 0.000 2.368 335 S HA -0.138 4.276 4.470 -0.093 0.000 0.225 335 S C 1.838 176.416 174.600 -0.036 0.000 1.030 335 S CA 1.483 59.676 58.200 -0.011 0.000 0.999 335 S CB -0.360 62.836 63.200 -0.007 0.000 0.844 335 S HN 0.459 nan 8.310 nan 0.000 0.459 336 L N 1.907 123.057 121.223 -0.121 0.000 2.093 336 L HA 0.076 4.360 4.340 -0.093 0.000 0.208 336 L C 2.148 178.976 176.870 -0.070 0.000 1.085 336 L CA 1.568 56.262 54.840 -0.243 0.000 0.755 336 L CB -0.539 41.277 42.059 -0.405 0.000 0.904 336 L HN 0.122 nan 8.230 nan 0.000 0.435 337 R N -0.787 119.690 120.500 -0.037 0.000 2.096 337 R HA -0.099 4.185 4.340 -0.093 0.000 0.235 337 R C 2.179 178.484 176.300 0.009 0.000 1.127 337 R CA 1.242 57.342 56.100 -0.002 0.000 0.968 337 R CB -0.509 29.787 30.300 -0.007 0.000 0.861 337 R HN 0.490 nan 8.270 nan 0.000 0.440 338 A N 0.484 123.309 122.820 0.008 0.000 1.929 338 A HA -0.159 4.106 4.320 -0.093 0.000 0.216 338 A C 1.901 179.483 177.584 -0.004 0.000 1.176 338 A CA 0.793 52.829 52.037 -0.003 0.000 0.628 338 A CB -0.538 18.465 19.000 0.005 0.000 0.816 338 A HN 0.361 nan 8.150 nan 0.000 0.444 339 F N 1.387 121.268 119.950 -0.114 0.000 2.095 339 F HA -0.181 4.294 4.527 -0.088 0.000 0.298 339 F C 2.443 178.147 175.800 -0.159 0.000 1.104 339 F CA 2.363 60.283 58.000 -0.134 0.000 1.232 339 F CB -0.538 38.371 39.000 -0.150 0.000 0.987 339 F HN 0.201 nan 8.300 nan 0.000 0.475 340 T N 0.003 114.594 114.554 0.062 0.000 2.746 340 T HA -0.187 4.107 4.350 -0.093 0.000 0.267 340 T C 1.708 176.365 174.700 -0.073 0.000 1.039 340 T CA 1.733 63.876 62.100 0.072 0.000 1.142 340 T CB -0.326 68.670 68.868 0.213 0.000 0.866 340 T HN 0.387 nan 8.240 nan 0.000 0.444 341 E N 0.954 121.099 120.200 -0.092 0.000 2.077 341 E HA -0.076 4.218 4.350 -0.093 0.000 0.193 341 E C 2.535 178.983 176.600 -0.254 0.000 0.989 341 E CA 1.020 57.344 56.400 -0.128 0.000 0.800 341 E CB -0.203 29.442 29.700 -0.092 0.000 0.746 341 E HN 0.478 nan 8.360 nan 0.000 0.452 342 A N 1.173 123.777 122.820 -0.359 0.000 1.873 342 A HA -0.183 4.081 4.320 -0.093 0.000 0.215 342 A C 2.154 179.236 177.584 -0.836 0.000 1.186 342 A CA 1.244 52.909 52.037 -0.620 0.000 0.616 342 A CB -0.326 18.345 19.000 -0.548 0.000 0.823 342 A HN 0.116 nan 8.150 nan 0.000 0.442 343 M N -0.116 119.104 119.600 -0.634 0.000 2.149 343 M HA -0.127 4.297 4.480 -0.093 0.000 0.261 343 M C 2.165 178.356 176.300 -0.183 0.000 1.064 343 M CA 2.061 57.124 55.300 -0.396 0.000 1.102 343 M CB -1.959 30.331 32.600 -0.517 0.000 1.369 343 M HN 0.463 nan 8.290 nan 0.000 0.408 344 T N 0.046 114.498 114.554 -0.169 0.000 2.708 344 T HA -0.107 4.187 4.350 -0.093 0.000 0.266 344 T C 1.959 176.590 174.700 -0.114 0.000 1.037 344 T CA 1.109 63.159 62.100 -0.084 0.000 1.146 344 T CB -0.194 68.637 68.868 -0.062 0.000 0.865 344 T HN 0.386 nan 8.240 nan 0.000 0.435 345 R N 0.083 120.450 120.500 -0.223 0.000 2.127 345 R HA -0.077 4.207 4.340 -0.093 0.000 0.238 345 R C 1.847 178.100 176.300 -0.077 0.000 1.134 345 R CA 1.168 57.153 56.100 -0.192 0.000 0.975 345 R CB -0.321 29.809 30.300 -0.283 0.000 0.865 345 R HN 0.440 nan 8.270 nan 0.000 0.447 346 Y N 0.196 120.434 120.300 -0.103 0.000 2.578 346 Y HA -0.045 4.443 4.550 -0.104 0.000 0.297 346 Y C 1.402 177.244 175.900 -0.096 0.000 1.176 346 Y CA 0.312 58.339 58.100 -0.121 0.000 1.315 346 Y CB -0.186 38.219 38.460 -0.092 0.000 1.031 346 Y HN 0.231 nan 8.280 nan 0.000 0.524 347 S N -2.612 113.123 115.700 0.060 0.000 2.163 347 S HA -0.123 4.291 4.470 -0.093 0.000 0.255 347 S C 0.302 174.926 174.600 0.040 0.000 1.361 347 S CA 0.249 58.471 58.200 0.037 0.000 1.162 347 S CB -1.913 61.299 63.200 0.019 0.000 1.460 347 S HN 0.664 nan 8.310 nan 0.000 0.653 348 A N 2.302 125.154 122.820 0.054 0.000 3.047 348 A HA 0.727 4.991 4.320 -0.093 0.000 0.337 348 A C -2.187 175.508 177.584 0.185 0.000 1.143 348 A CA -1.351 50.746 52.037 0.099 0.000 0.905 348 A CB 0.440 19.520 19.000 0.133 0.000 1.088 348 A HN 0.468 nan 8.150 nan 0.000 0.488 349 P HA 0.363 nan 4.420 nan 0.000 0.276 349 P C -2.927 174.411 177.300 0.064 0.000 1.244 349 P CA -1.442 61.716 63.100 0.096 0.000 0.801 349 P CB 0.681 32.371 31.700 -0.017 0.000 1.006 350 P HA 0.139 nan 4.420 nan 0.000 0.281 350 P C 0.815 178.042 177.300 -0.122 0.000 1.264 350 P CA -0.103 62.870 63.100 -0.212 0.000 0.824 350 P CB 0.765 32.282 31.700 -0.305 0.000 1.092 351 G N 1.503 110.230 108.800 -0.121 0.000 2.616 351 G HA2 -0.061 3.843 3.960 -0.093 0.000 0.215 351 G HA3 -0.061 3.843 3.960 -0.093 0.000 0.215 351 G C -0.317 174.542 174.900 -0.068 0.000 1.284 351 G CA 0.485 45.541 45.100 -0.073 0.000 0.823 351 G HN 0.668 nan 8.290 nan 0.000 0.569 352 D N 0.915 121.274 120.400 -0.068 0.000 2.175 352 D HA 0.502 5.086 4.640 -0.093 0.000 0.248 352 D C -2.815 173.449 176.300 -0.060 0.000 1.047 352 D CA -2.284 51.686 54.000 -0.050 0.000 0.883 352 D CB 0.927 41.707 40.800 -0.033 0.000 1.180 352 D HN 0.034 nan 8.370 nan 0.000 0.438 353 P HA 0.144 nan 4.420 nan 0.000 0.266 353 P C -2.289 175.009 177.300 -0.004 0.000 1.195 353 P CA -0.737 62.356 63.100 -0.012 0.000 0.768 353 P CB -0.272 31.429 31.700 0.001 0.000 0.838 354 P HA 0.076 nan 4.420 nan 0.000 0.272 354 P C -0.794 176.504 177.300 -0.003 0.000 1.223 354 P CA 0.136 63.267 63.100 0.051 0.000 0.784 354 P CB 0.633 32.410 31.700 0.127 0.000 0.923 355 Q N 1.198 121.010 119.800 0.019 0.000 2.356 355 Q HA 0.449 4.733 4.340 -0.093 0.000 0.270 355 Q C -2.438 173.563 176.000 0.002 0.000 1.058 355 Q CA -2.160 53.645 55.803 0.003 0.000 0.802 355 Q CB 1.357 30.111 28.738 0.027 0.000 1.303 355 Q HN 0.313 nan 8.270 nan 0.000 0.444 356 P HA 0.108 nan 4.420 nan 0.000 0.268 356 P C -0.550 176.662 177.300 -0.146 0.000 1.204 356 P CA 0.066 63.099 63.100 -0.112 0.000 0.768 356 P CB 0.645 32.287 31.700 -0.097 0.000 0.842 357 E N 1.779 121.840 120.200 -0.232 0.000 2.234 357 E HA 0.326 4.620 4.350 -0.093 0.000 0.266 357 E C -1.181 175.305 176.600 -0.189 0.000 0.877 357 E CA -0.513 55.820 56.400 -0.112 0.000 0.758 357 E CB 0.727 30.436 29.700 0.014 0.000 1.170 357 E HN 0.342 nan 8.360 nan 0.000 0.415 358 Y N 0.854 121.303 120.300 0.250 0.000 2.500 358 Y HA 0.369 4.864 4.550 -0.092 0.000 0.246 358 Y C -0.391 175.772 175.900 0.437 0.000 1.146 358 Y CA -0.513 57.790 58.100 0.338 0.000 1.230 358 Y CB 1.031 39.593 38.460 0.171 0.000 1.214 358 Y HN 0.324 nan 8.280 nan 0.000 0.526 359 D N 0.283 120.880 120.400 0.329 0.000 2.344 359 D HA 0.157 4.741 4.640 -0.093 0.000 0.239 359 D C 0.874 177.005 176.300 -0.283 0.000 1.064 359 D CA -0.353 53.717 54.000 0.116 0.000 0.829 359 D CB 2.159 43.000 40.800 0.069 0.000 1.129 359 D HN -0.020 nan 8.370 nan 0.000 0.506 360 L N 2.960 123.770 121.223 -0.688 0.000 2.042 360 L HA -0.142 4.142 4.340 -0.093 0.000 0.210 360 L C 1.750 178.292 176.870 -0.547 0.000 1.076 360 L CA 1.952 56.094 54.840 -1.162 0.000 0.749 360 L CB -0.288 41.027 42.059 -1.240 0.000 0.893 360 L HN 0.564 nan 8.230 nan 0.000 0.432 361 E N -0.810 119.204 120.200 -0.311 0.000 2.333 361 E HA -0.191 4.104 4.350 -0.093 0.000 0.198 361 E C 1.945 178.455 176.600 -0.149 0.000 1.007 361 E CA 0.858 57.145 56.400 -0.188 0.000 0.845 361 E CB -0.111 29.525 29.700 -0.108 0.000 0.766 361 E HN 0.637 nan 8.360 nan 0.000 0.507 362 L N 0.919 122.053 121.223 -0.150 0.000 2.558 362 L HA 0.114 4.398 4.340 -0.093 0.000 0.225 362 L C 0.680 177.492 176.870 -0.097 0.000 1.128 362 L CA -0.254 54.532 54.840 -0.090 0.000 0.868 362 L CB 0.096 42.129 42.059 -0.043 0.000 1.006 362 L HN 0.099 nan 8.230 nan 0.000 0.454 363 I N 1.083 121.554 120.570 -0.166 0.000 2.533 363 I HA 0.038 4.152 4.170 -0.093 0.000 0.284 363 I C 0.083 176.145 176.117 -0.092 0.000 1.109 363 I CA 0.773 61.993 61.300 -0.135 0.000 1.412 363 I CB 0.852 38.725 38.000 -0.212 0.000 1.396 363 I HN -0.003 nan 8.210 nan 0.000 0.543 364 T N 4.871 119.396 114.554 -0.048 0.000 2.791 364 T HA 0.247 4.541 4.350 -0.093 0.000 0.288 364 T C 0.012 174.703 174.700 -0.015 0.000 0.999 364 T CA -0.498 61.588 62.100 -0.024 0.000 0.952 364 T CB 1.331 70.194 68.868 -0.007 0.000 0.938 364 T HN 0.600 nan 8.240 nan 0.000 0.444 365 S N 1.700 117.394 115.700 -0.009 0.000 2.530 365 S HA 0.367 4.782 4.470 -0.093 0.000 0.322 365 S C 0.547 175.155 174.600 0.013 0.000 1.085 365 S CA -0.479 57.711 58.200 -0.016 0.000 1.096 365 S CB -0.213 62.966 63.200 -0.035 0.000 0.988 365 S HN 0.986 nan 8.310 nan 0.000 0.466 366 C N 3.955 123.259 119.300 0.007 0.000 4.167 366 C HA -0.160 4.244 4.460 -0.093 0.000 0.302 366 C C 1.259 176.312 174.990 0.104 0.000 1.384 366 C CA 0.727 59.772 59.018 0.046 0.000 2.041 366 C CB -3.248 24.512 27.740 0.034 0.000 1.303 366 C HN 1.290 nan 8.230 nan 0.000 0.718 367 S N -1.759 113.988 115.700 0.078 0.000 3.261 367 S HA -0.217 4.197 4.470 -0.093 0.000 0.287 367 S C 0.392 175.047 174.600 0.092 0.000 1.281 367 S CA 1.512 59.759 58.200 0.078 0.000 1.053 367 S CB -1.201 62.057 63.200 0.096 0.000 1.251 367 S HN 1.952 nan 8.310 nan 0.000 0.659 368 S N 1.354 117.123 115.700 0.115 0.000 2.677 368 S HA 0.830 5.244 4.470 -0.093 0.000 0.304 368 S C -0.838 173.803 174.600 0.067 0.000 1.108 368 S CA -0.373 57.919 58.200 0.153 0.000 0.944 368 S CB 2.194 65.585 63.200 0.320 0.000 1.127 368 S HN 0.560 nan 8.310 nan 0.000 0.511 369 N N -0.416 118.313 118.700 0.048 0.000 2.494 369 N HA 0.375 5.059 4.740 -0.093 0.000 0.270 369 N C -1.554 173.910 175.510 -0.076 0.000 1.285 369 N CA -0.715 52.315 53.050 -0.034 0.000 0.812 369 N CB 1.474 39.924 38.487 -0.061 0.000 1.557 369 N HN 0.476 nan 8.380 nan 0.000 0.487 370 V N 0.515 120.350 119.914 -0.131 0.000 2.583 370 V HA 0.413 4.477 4.120 -0.093 0.000 0.287 370 V C 0.493 176.458 176.094 -0.216 0.000 1.051 370 V CA 0.006 62.204 62.300 -0.169 0.000 1.010 370 V CB 0.869 32.601 31.823 -0.152 0.000 0.988 370 V HN 0.833 nan 8.190 nan 0.000 0.478 371 S N 3.190 118.659 115.700 -0.385 0.000 2.697 371 S HA 0.809 5.223 4.470 -0.093 0.000 0.289 371 S C -1.157 173.268 174.600 -0.292 0.000 1.149 371 S CA -0.526 57.465 58.200 -0.347 0.000 0.850 371 S CB 2.109 65.083 63.200 -0.377 0.000 1.151 371 S HN 0.409 nan 8.310 nan 0.000 0.491 372 V N 1.796 121.650 119.914 -0.100 0.000 2.495 372 V HA 0.890 4.954 4.120 -0.093 0.000 0.298 372 V C 0.343 176.412 176.094 -0.041 0.000 1.031 372 V CA -0.195 62.004 62.300 -0.168 0.000 0.871 372 V CB 0.860 32.477 31.823 -0.342 0.000 0.988 372 V HN 1.064 nan 8.190 nan 0.000 0.432 373 A N 3.602 126.301 122.820 -0.202 0.000 2.470 373 A HA 0.965 5.229 4.320 -0.093 0.000 0.271 373 A C -1.247 175.888 177.584 -0.749 0.000 1.269 373 A CA -0.539 51.218 52.037 -0.467 0.000 0.828 373 A CB 1.451 19.983 19.000 -0.780 0.000 1.374 373 A HN 0.902 nan 8.150 nan 0.000 0.454 374 H N -0.323 118.406 119.070 -0.568 0.000 2.690 374 H HA 0.501 5.001 4.556 -0.093 0.000 0.368 374 H C -0.843 174.155 175.328 -0.549 0.000 1.150 374 H CA -0.368 55.360 56.048 -0.532 0.000 1.174 374 H CB 1.365 30.784 29.762 -0.573 0.000 1.684 374 H HN 0.793 nan 8.280 nan 0.000 0.538 375 D N 0.340 120.639 120.400 -0.169 0.000 2.511 375 D HA 0.148 4.732 4.640 -0.093 0.000 0.276 375 D C 1.689 178.080 176.300 0.151 0.000 1.220 375 D CA -0.388 53.588 54.000 -0.040 0.000 1.077 375 D CB -0.063 40.725 40.800 -0.020 0.000 1.126 375 D HN 0.609 nan 8.370 nan 0.000 0.583 376 G N -1.186 107.716 108.800 0.170 0.000 2.462 376 G HA2 -0.075 3.829 3.960 -0.093 0.000 0.220 376 G HA3 -0.075 3.829 3.960 -0.093 0.000 0.220 376 G C 1.143 176.129 174.900 0.144 0.000 1.121 376 G CA 0.935 46.144 45.100 0.182 0.000 0.758 376 G HN 0.672 nan 8.290 nan 0.000 0.559 377 A N -0.627 122.255 122.820 0.103 0.000 2.423 377 A HA 0.530 4.794 4.320 -0.093 0.000 0.246 377 A C 1.811 179.436 177.584 0.068 0.000 1.278 377 A CA 1.015 53.092 52.037 0.067 0.000 0.903 377 A CB -0.293 18.732 19.000 0.043 0.000 0.997 377 A HN 1.516 nan 8.150 nan 0.000 0.510 378 G N -0.057 108.801 108.800 0.097 0.000 2.143 378 G HA2 -0.290 3.614 3.960 -0.093 0.000 0.249 378 G HA3 -0.290 3.614 3.960 -0.093 0.000 0.249 378 G C 0.210 175.188 174.900 0.130 0.000 0.981 378 G CA 0.571 45.717 45.100 0.077 0.000 0.665 378 G HN 0.768 nan 8.290 nan 0.000 0.528 379 K N 0.718 121.166 120.400 0.081 0.000 2.276 379 K HA 0.481 4.745 4.320 -0.093 0.000 0.283 379 K C 0.855 177.414 176.600 -0.068 0.000 1.044 379 K CA -0.814 55.489 56.287 0.025 0.000 0.944 379 K CB 0.365 32.865 32.500 -0.000 0.000 1.012 379 K HN 0.290 nan 8.250 nan 0.000 0.472 380 R N 2.034 122.442 120.500 -0.153 0.000 2.489 380 R HA 0.130 4.414 4.340 -0.093 0.000 0.287 380 R C -0.713 175.355 176.300 -0.386 0.000 1.053 380 R CA -0.240 55.597 56.100 -0.437 0.000 1.036 380 R CB 0.791 30.840 30.300 -0.418 0.000 0.966 380 R HN 0.289 nan 8.270 nan 0.000 0.432 381 V N 4.644 124.276 119.914 -0.469 0.000 2.531 381 V HA 0.258 4.322 4.120 -0.093 0.000 0.301 381 V C -0.933 174.997 176.094 -0.273 0.000 1.034 381 V CA -0.904 61.231 62.300 -0.274 0.000 0.865 381 V CB 1.329 33.037 31.823 -0.190 0.000 0.995 381 V HN 0.577 nan 8.190 nan 0.000 0.424 382 Y N 5.146 125.442 120.300 -0.007 0.000 2.310 382 Y HA 0.655 5.150 4.550 -0.093 0.000 0.326 382 Y C 0.035 175.999 175.900 0.107 0.000 1.151 382 Y CA -0.209 57.894 58.100 0.005 0.000 1.195 382 Y CB 1.164 39.589 38.460 -0.058 0.000 1.210 382 Y HN 0.737 nan 8.280 nan 0.000 0.483 383 Y N 0.444 120.799 120.300 0.091 0.000 2.638 383 Y HA 0.682 5.177 4.550 -0.093 0.000 0.335 383 Y C -2.250 173.706 175.900 0.094 0.000 1.155 383 Y CA -1.823 56.315 58.100 0.062 0.000 1.046 383 Y CB 0.823 39.289 38.460 0.011 0.000 1.303 383 Y HN 0.452 nan 8.280 nan 0.000 0.460 384 L N 2.111 123.391 121.223 0.094 0.000 2.289 384 L HA 0.760 5.044 4.340 -0.093 0.000 0.285 384 L C -0.058 176.998 176.870 0.309 0.000 1.049 384 L CA 0.403 55.301 54.840 0.097 0.000 0.804 384 L CB 1.494 43.637 42.059 0.140 0.000 1.195 384 L HN 1.009 nan 8.230 nan 0.000 0.428 385 T N 4.228 118.926 114.554 0.241 0.000 2.696 385 T HA 0.868 5.162 4.350 -0.093 0.000 0.291 385 T C -1.283 173.529 174.700 0.186 0.000 1.095 385 T CA -0.589 61.710 62.100 0.332 0.000 1.026 385 T CB 1.167 70.181 68.868 0.244 0.000 1.390 385 T HN 0.857 nan 8.240 nan 0.000 0.513 386 R N 0.467 120.987 120.500 0.034 0.000 2.728 386 R HA 0.438 4.722 4.340 -0.093 0.000 0.274 386 R C -1.585 174.537 176.300 -0.296 0.000 1.030 386 R CA -0.977 55.039 56.100 -0.140 0.000 0.876 386 R CB 0.410 30.551 30.300 -0.265 0.000 1.259 386 R HN 0.539 nan 8.270 nan 0.000 0.468 387 D N 1.438 121.669 120.400 -0.282 0.000 2.458 387 D HA 0.064 4.648 4.640 -0.093 0.000 0.243 387 D C -1.465 174.463 176.300 -0.620 0.000 1.146 387 D CA -1.295 52.487 54.000 -0.363 0.000 0.877 387 D CB 1.338 42.013 40.800 -0.209 0.000 1.176 387 D HN 0.335 nan 8.370 nan 0.000 0.461 388 P HA 0.047 nan 4.420 nan 0.000 0.249 388 P C 1.123 178.095 177.300 -0.548 0.000 1.229 388 P CA 0.156 62.566 63.100 -1.151 0.000 0.788 388 P CB 0.328 31.225 31.700 -1.339 0.000 1.072 389 T N -0.569 113.782 114.554 -0.338 0.000 2.652 389 T HA -0.137 4.157 4.350 -0.093 0.000 0.267 389 T C 1.702 176.339 174.700 -0.104 0.000 1.039 389 T CA 2.295 64.296 62.100 -0.165 0.000 1.153 389 T CB -1.177 67.637 68.868 -0.090 0.000 0.863 389 T HN 0.179 nan 8.240 nan 0.000 0.428 390 T N 2.123 116.623 114.554 -0.090 0.000 2.777 390 T HA -0.028 4.266 4.350 -0.093 0.000 0.266 390 T C -0.603 174.068 174.700 -0.049 0.000 1.040 390 T CA 0.975 63.051 62.100 -0.039 0.000 1.141 390 T CB -1.173 67.707 68.868 0.021 0.000 0.868 390 T HN 0.322 nan 8.240 nan 0.000 0.444 391 P HA -0.012 nan 4.420 nan 0.000 0.216 391 P C 1.503 178.848 177.300 0.074 0.000 1.153 391 P CA 0.942 64.062 63.100 0.033 0.000 0.858 391 P CB -0.169 31.532 31.700 0.003 0.000 0.789 392 L N -1.485 119.729 121.223 -0.015 0.000 2.109 392 L HA -0.095 4.189 4.340 -0.093 0.000 0.207 392 L C 2.453 179.353 176.870 0.051 0.000 1.086 392 L CA 1.365 56.215 54.840 0.016 0.000 0.760 392 L CB -1.084 40.941 42.059 -0.057 0.000 0.910 392 L HN -0.053 nan 8.230 nan 0.000 0.437 393 A N 0.284 123.127 122.820 0.039 0.000 1.902 393 A HA -0.199 4.065 4.320 -0.093 0.000 0.217 393 A C 2.372 180.032 177.584 0.125 0.000 1.181 393 A CA 1.421 53.504 52.037 0.078 0.000 0.623 393 A CB -0.426 18.601 19.000 0.045 0.000 0.818 393 A HN 0.310 nan 8.150 nan 0.000 0.443 394 R N -0.599 119.950 120.500 0.081 0.000 2.092 394 R HA -0.025 4.259 4.340 -0.093 0.000 0.231 394 R C 2.489 178.950 176.300 0.269 0.000 1.119 394 R CA 1.073 57.241 56.100 0.113 0.000 0.970 394 R CB -0.463 29.849 30.300 0.019 0.000 0.864 394 R HN 0.506 nan 8.270 nan 0.000 0.440 395 A N 1.441 124.444 122.820 0.305 0.000 1.908 395 A HA -0.164 4.100 4.320 -0.093 0.000 0.218 395 A C 2.379 180.178 177.584 0.358 0.000 1.181 395 A CA 1.818 54.146 52.037 0.484 0.000 0.627 395 A CB -0.640 18.666 19.000 0.510 0.000 0.818 395 A HN 0.404 nan 8.150 nan 0.000 0.445 396 A N -1.431 121.505 122.820 0.194 0.000 1.877 396 A HA -0.178 4.086 4.320 -0.093 0.000 0.216 396 A C 2.107 179.806 177.584 0.192 0.000 1.186 396 A CA 1.394 53.502 52.037 0.118 0.000 0.620 396 A CB -0.895 18.153 19.000 0.080 0.000 0.822 396 A HN 0.818 nan 8.150 nan 0.000 0.443 397 W N 1.057 122.409 121.300 0.086 0.000 2.335 397 W HA -0.167 4.438 4.660 -0.090 0.000 0.311 397 W C 1.705 178.294 176.519 0.116 0.000 1.213 397 W CA 2.037 59.429 57.345 0.078 0.000 1.274 397 W CB -0.370 29.112 29.460 0.036 0.000 1.148 397 W HN 0.561 nan 8.180 nan 0.000 0.498 398 E N -1.026 119.455 120.200 0.469 0.000 2.347 398 E HA -0.124 4.170 4.350 -0.093 0.000 0.196 398 E C 1.962 178.783 176.600 0.368 0.000 1.008 398 E CA 1.470 58.125 56.400 0.424 0.000 0.852 398 E CB -0.092 29.901 29.700 0.488 0.000 0.783 398 E HN 0.104 nan 8.360 nan 0.000 0.505 399 T N 0.383 115.124 114.554 0.311 0.000 2.851 399 T HA -0.031 4.263 4.350 -0.093 0.000 0.262 399 T C 1.972 176.739 174.700 0.112 0.000 1.043 399 T CA 1.022 63.251 62.100 0.215 0.000 1.140 399 T CB -0.016 68.966 68.868 0.189 0.000 0.872 399 T HN 0.219 nan 8.240 nan 0.000 0.446 400 A N 1.014 123.856 122.820 0.036 0.000 2.016 400 A HA 0.137 4.401 4.320 -0.093 0.000 0.217 400 A C 1.136 178.689 177.584 -0.052 0.000 1.162 400 A CA 0.696 52.693 52.037 -0.067 0.000 0.662 400 A CB 0.150 19.019 19.000 -0.218 0.000 0.812 400 A HN 0.166 nan 8.150 nan 0.000 0.450 401 R N -1.054 119.456 120.500 0.017 0.000 2.651 401 R HA 0.291 4.575 4.340 -0.093 0.000 0.278 401 R C -1.600 174.827 176.300 0.212 0.000 1.010 401 R CA -0.705 55.448 56.100 0.090 0.000 0.896 401 R CB 0.876 31.208 30.300 0.054 0.000 1.211 401 R HN 0.447 nan 8.270 nan 0.000 0.456 402 H N 1.162 120.300 119.070 0.114 0.000 2.767 402 H HA 0.257 4.758 4.556 -0.093 0.000 0.316 402 H C -0.428 174.970 175.328 0.117 0.000 1.059 402 H CA 0.365 56.483 56.048 0.116 0.000 1.461 402 H CB 0.652 30.462 29.762 0.080 0.000 1.475 402 H HN 0.605 nan 8.280 nan 0.000 0.531 403 T N 3.187 117.527 114.554 -0.357 0.000 2.887 403 T HA 0.288 4.582 4.350 -0.093 0.000 0.288 403 T C -1.964 172.445 174.700 -0.484 0.000 1.021 403 T CA -1.985 59.942 62.100 -0.289 0.000 1.000 403 T CB 1.883 70.696 68.868 -0.092 0.000 1.034 403 T HN 0.413 nan 8.240 nan 0.000 0.467 404 P HA 0.047 nan 4.420 nan 0.000 0.218 404 P C 0.092 177.149 177.300 -0.404 0.000 1.149 404 P CA 0.455 63.333 63.100 -0.369 0.000 0.817 404 P CB 0.070 31.540 31.700 -0.383 0.000 0.785 405 V N 1.417 121.100 119.914 -0.385 0.000 2.483 405 V HA 0.216 4.280 4.120 -0.093 0.000 0.297 405 V C 0.006 175.960 176.094 -0.234 0.000 1.027 405 V CA -1.033 61.081 62.300 -0.309 0.000 0.855 405 V CB 1.286 32.921 31.823 -0.313 0.000 0.995 405 V HN 0.119 nan 8.190 nan 0.000 0.424 406 N N 2.787 121.330 118.700 -0.263 0.000 2.483 406 N HA 0.285 4.969 4.740 -0.093 0.000 0.269 406 N C 0.866 176.211 175.510 -0.276 0.000 1.209 406 N CA 0.009 52.893 53.050 -0.277 0.000 0.969 406 N CB 1.347 39.496 38.487 -0.564 0.000 1.173 406 N HN 0.531 nan 8.380 nan 0.000 0.475 407 S N -0.504 115.100 115.700 -0.160 0.000 2.497 407 S HA -0.011 4.403 4.470 -0.093 0.000 0.218 407 S C 1.393 175.959 174.600 -0.057 0.000 1.023 407 S CA -0.461 57.690 58.200 -0.083 0.000 0.913 407 S CB -0.706 62.501 63.200 0.012 0.000 0.800 407 S HN 0.812 nan 8.310 nan 0.000 0.505 408 W N 1.465 122.703 121.300 -0.102 0.000 2.388 408 W HA 0.068 4.672 4.660 -0.093 0.000 0.294 408 W C 1.486 177.907 176.519 -0.163 0.000 1.212 408 W CA 0.202 57.455 57.345 -0.154 0.000 1.271 408 W CB -0.866 28.282 29.460 -0.519 0.000 1.126 408 W HN 0.334 nan 8.180 nan 0.000 0.535 409 L N 2.913 123.548 121.223 -0.980 0.000 2.056 409 L HA 0.154 4.438 4.340 -0.093 0.000 0.207 409 L C 2.654 179.346 176.870 -0.297 0.000 1.078 409 L CA 2.683 57.037 54.840 -0.809 0.000 0.749 409 L CB -1.411 39.918 42.059 -1.218 0.000 0.901 409 L HN 0.058 nan 8.230 nan 0.000 0.433 410 G N -0.620 108.012 108.800 -0.279 0.000 2.418 410 G HA2 -0.310 3.594 3.960 -0.093 0.000 0.217 410 G HA3 -0.310 3.594 3.960 -0.093 0.000 0.217 410 G C 1.479 176.390 174.900 0.018 0.000 1.158 410 G CA 0.783 45.797 45.100 -0.144 0.000 0.771 410 G HN 0.439 nan 8.290 nan 0.000 0.545 411 N N 0.599 119.378 118.700 0.131 0.000 2.166 411 N HA -0.030 4.654 4.740 -0.093 0.000 0.186 411 N C 2.247 177.938 175.510 0.303 0.000 1.019 411 N CA 0.711 53.974 53.050 0.356 0.000 0.856 411 N CB -0.199 38.569 38.487 0.467 0.000 0.993 411 N HN 0.348 nan 8.380 nan 0.000 0.426 412 I N 0.839 121.542 120.570 0.222 0.000 2.226 412 I HA -0.216 3.898 4.170 -0.093 0.000 0.245 412 I C 2.021 178.217 176.117 0.130 0.000 1.100 412 I CA 0.841 62.253 61.300 0.186 0.000 1.374 412 I CB -0.128 38.034 38.000 0.270 0.000 1.057 412 I HN 0.048 nan 8.210 nan 0.000 0.413 413 I N -0.001 120.641 120.570 0.121 0.000 2.163 413 I HA -0.294 3.820 4.170 -0.093 0.000 0.240 413 I C 2.547 178.776 176.117 0.187 0.000 1.081 413 I CA 1.227 62.623 61.300 0.160 0.000 1.353 413 I CB -0.235 37.839 38.000 0.123 0.000 1.054 413 I HN 0.195 nan 8.210 nan 0.000 0.407 414 M N -0.422 119.199 119.600 0.035 0.000 2.175 414 M HA -0.115 4.309 4.480 -0.093 0.000 0.264 414 M C 1.185 177.251 176.300 -0.390 0.000 1.063 414 M CA 1.820 56.995 55.300 -0.208 0.000 1.119 414 M CB -0.681 31.627 32.600 -0.488 0.000 1.377 414 M HN 0.135 nan 8.290 nan 0.000 0.415 415 F N -0.486 119.467 119.950 0.005 0.000 2.791 415 F HA 0.431 4.902 4.527 -0.094 0.000 0.308 415 F C 1.812 177.368 175.800 -0.406 0.000 1.138 415 F CA -0.387 57.496 58.000 -0.194 0.000 1.294 415 F CB -0.994 37.838 39.000 -0.281 0.000 0.975 415 F HN 0.018 nan 8.300 nan 0.000 0.512 416 A N 1.022 123.675 122.820 -0.278 0.000 1.927 416 A HA -0.163 4.101 4.320 -0.093 0.000 0.220 416 A C -0.384 176.950 177.584 -0.417 0.000 1.185 416 A CA 1.858 53.697 52.037 -0.330 0.000 0.639 416 A CB -1.636 17.196 19.000 -0.281 0.000 0.820 416 A HN 0.219 nan 8.150 nan 0.000 0.451 417 P HA 0.024 nan 4.420 nan 0.000 0.237 417 P C 0.625 177.688 177.300 -0.395 0.000 1.178 417 P CA 1.170 64.013 63.100 -0.428 0.000 0.766 417 P CB -0.414 31.042 31.700 -0.407 0.000 0.876 418 T N -2.575 111.744 114.554 -0.392 0.000 2.898 418 T HA 0.100 4.394 4.350 -0.093 0.000 0.301 418 T C 1.150 175.465 174.700 -0.641 0.000 1.049 418 T CA -0.638 61.179 62.100 -0.471 0.000 1.095 418 T CB 0.568 68.957 68.868 -0.799 0.000 0.976 418 T HN -0.183 nan 8.240 nan 0.000 0.539 419 L N 2.167 122.912 121.223 -0.796 0.000 2.012 419 L HA -0.021 4.263 4.340 -0.093 0.000 0.210 419 L C 2.392 178.977 176.870 -0.475 0.000 1.073 419 L CA 1.846 56.210 54.840 -0.794 0.000 0.748 419 L CB -0.979 40.533 42.059 -0.911 0.000 0.891 419 L HN 0.933 nan 8.230 nan 0.000 0.431 420 W N -0.908 120.188 121.300 -0.339 0.000 2.418 420 W HA 0.102 4.706 4.660 -0.093 0.000 0.292 420 W C 2.026 178.418 176.519 -0.212 0.000 1.213 420 W CA 0.767 57.948 57.345 -0.273 0.000 1.283 420 W CB -1.415 27.914 29.460 -0.219 0.000 1.119 420 W HN 0.314 nan 8.180 nan 0.000 0.542 421 A N 1.922 124.290 122.820 -0.753 0.000 1.898 421 A HA -0.133 4.131 4.320 -0.093 0.000 0.216 421 A C 2.256 179.704 177.584 -0.227 0.000 1.181 421 A CA 1.751 53.513 52.037 -0.459 0.000 0.620 421 A CB -0.762 17.851 19.000 -0.644 0.000 0.819 421 A HN 0.296 nan 8.150 nan 0.000 0.442 422 R N -1.037 119.255 120.500 -0.347 0.000 2.062 422 R HA 0.021 4.306 4.340 -0.093 0.000 0.231 422 R C 2.223 178.346 176.300 -0.295 0.000 1.136 422 R CA 1.781 57.698 56.100 -0.306 0.000 0.948 422 R CB -0.334 29.674 30.300 -0.486 0.000 0.845 422 R HN 0.513 nan 8.270 nan 0.000 0.430 423 M N -0.482 118.811 119.600 -0.512 0.000 2.334 423 M HA 0.029 4.453 4.480 -0.093 0.000 0.266 423 M C 1.862 178.073 176.300 -0.149 0.000 1.082 423 M CA 1.304 56.318 55.300 -0.476 0.000 1.141 423 M CB 0.221 32.449 32.600 -0.619 0.000 1.380 423 M HN 0.116 nan 8.290 nan 0.000 0.440 424 I N -0.684 119.677 120.570 -0.348 0.000 2.962 424 I HA -0.083 4.031 4.170 -0.093 0.000 0.246 424 I C 2.059 177.961 176.117 -0.359 0.000 1.091 424 I CA 0.341 61.169 61.300 -0.786 0.000 1.469 424 I CB -0.139 37.385 38.000 -0.795 0.000 1.324 424 I HN 0.115 nan 8.210 nan 0.000 0.461 425 L N 0.279 121.484 121.223 -0.029 0.000 2.017 425 L HA -0.200 4.084 4.340 -0.093 0.000 0.208 425 L C 2.671 179.785 176.870 0.408 0.000 1.073 425 L CA 1.629 56.621 54.840 0.254 0.000 0.745 425 L CB -0.405 41.880 42.059 0.376 0.000 0.894 425 L HN 0.285 nan 8.230 nan 0.000 0.432 426 M N -0.934 118.894 119.600 0.381 0.000 2.086 426 M HA -0.185 4.239 4.480 -0.093 0.000 0.261 426 M C 2.330 179.120 176.300 0.818 0.000 1.067 426 M CA 2.052 57.703 55.300 0.585 0.000 1.116 426 M CB -0.685 32.124 32.600 0.350 0.000 1.348 426 M HN 0.249 nan 8.290 nan 0.000 0.407 427 T N -1.174 113.831 114.554 0.752 0.000 2.684 427 T HA -0.244 4.050 4.350 -0.093 0.000 0.267 427 T C 1.653 176.648 174.700 0.492 0.000 1.036 427 T CA 2.035 64.552 62.100 0.695 0.000 1.148 427 T CB -0.605 68.705 68.868 0.737 0.000 0.863 427 T HN 0.473 nan 8.240 nan 0.000 0.436 428 H N 0.391 119.612 119.070 0.252 0.000 2.321 428 H HA -0.022 4.478 4.556 -0.093 0.000 0.300 428 H C 1.789 177.013 175.328 -0.175 0.000 1.087 428 H CA 1.582 57.659 56.048 0.049 0.000 1.319 428 H CB -0.524 29.077 29.762 -0.268 0.000 1.379 428 H HN 0.352 nan 8.280 nan 0.000 0.501 429 F N -0.989 118.890 119.950 -0.119 0.000 2.293 429 F HA 0.005 4.477 4.527 -0.093 0.000 0.297 429 F C 1.977 177.584 175.800 -0.321 0.000 1.089 429 F CA 0.581 58.292 58.000 -0.483 0.000 1.377 429 F CB -0.575 37.876 39.000 -0.916 0.000 1.051 429 F HN 0.138 nan 8.300 nan 0.000 0.511 430 F N 0.276 120.332 119.950 0.178 0.000 2.171 430 F HA -0.237 4.234 4.527 -0.093 0.000 0.300 430 F C 2.801 178.623 175.800 0.038 0.000 1.090 430 F CA 1.498 59.599 58.000 0.167 0.000 1.293 430 F CB -1.022 38.160 39.000 0.302 0.000 1.013 430 F HN -0.006 nan 8.300 nan 0.000 0.486 431 S N -0.431 115.340 115.700 0.119 0.000 2.383 431 S HA -0.133 4.281 4.470 -0.093 0.000 0.227 431 S C 2.041 176.590 174.600 -0.085 0.000 1.026 431 S CA 1.388 59.592 58.200 0.007 0.000 0.981 431 S CB -1.038 62.165 63.200 0.005 0.000 0.818 431 S HN 0.130 nan 8.310 nan 0.000 0.472 432 V N 2.191 121.967 119.914 -0.230 0.000 2.307 432 V HA -0.072 3.992 4.120 -0.093 0.000 0.245 432 V C 2.627 178.666 176.094 -0.090 0.000 1.045 432 V CA 1.760 63.920 62.300 -0.233 0.000 1.024 432 V CB -0.820 30.744 31.823 -0.431 0.000 0.651 432 V HN 0.477 nan 8.190 nan 0.000 0.449 433 L N -0.710 120.475 121.223 -0.064 0.000 2.046 433 L HA -0.200 4.084 4.340 -0.093 0.000 0.208 433 L C 2.381 179.268 176.870 0.027 0.000 1.077 433 L CA 1.716 56.554 54.840 -0.003 0.000 0.747 433 L CB -0.544 41.500 42.059 -0.027 0.000 0.896 433 L HN 0.277 nan 8.230 nan 0.000 0.432 434 I N 0.016 120.612 120.570 0.043 0.000 2.179 434 I HA -0.293 3.821 4.170 -0.093 0.000 0.242 434 I C 2.827 178.956 176.117 0.020 0.000 1.088 434 I CA 1.256 62.586 61.300 0.051 0.000 1.357 434 I CB -0.439 37.600 38.000 0.064 0.000 1.051 434 I HN 0.198 nan 8.210 nan 0.000 0.409 435 A N 0.646 123.465 122.820 -0.002 0.000 1.940 435 A HA -0.189 4.075 4.320 -0.093 0.000 0.219 435 A C 2.235 179.817 177.584 -0.003 0.000 1.176 435 A CA 1.572 53.603 52.037 -0.011 0.000 0.631 435 A CB -0.506 18.476 19.000 -0.030 0.000 0.814 435 A HN 0.388 nan 8.150 nan 0.000 0.446 436 R N -0.693 119.809 120.500 0.003 0.000 2.359 436 R HA 0.095 4.379 4.340 -0.093 0.000 0.231 436 R C -0.565 175.747 176.300 0.021 0.000 0.913 436 R CA 0.363 56.470 56.100 0.011 0.000 1.075 436 R CB 0.186 30.497 30.300 0.018 0.000 1.087 436 R HN 0.369 nan 8.270 nan 0.000 0.515 437 D N 0.780 121.195 120.400 0.025 0.000 2.837 437 D HA -0.207 4.377 4.640 -0.093 0.000 0.230 437 D C -0.045 176.280 176.300 0.040 0.000 1.152 437 D CA 1.101 55.120 54.000 0.031 0.000 0.736 437 D CB -1.030 39.784 40.800 0.023 0.000 1.084 437 D HN 0.451 nan 8.370 nan 0.000 0.429 438 Q N -0.669 119.160 119.800 0.049 0.000 2.172 438 Q HA 0.202 4.486 4.340 -0.093 0.000 0.217 438 Q C 1.858 177.901 176.000 0.072 0.000 0.832 438 Q CA -0.399 55.441 55.803 0.061 0.000 1.010 438 Q CB 0.537 29.318 28.738 0.072 0.000 1.133 438 Q HN 0.172 nan 8.270 nan 0.000 0.489 439 L N 1.128 122.397 121.223 0.076 0.000 2.131 439 L HA -0.148 4.136 4.340 -0.093 0.000 0.210 439 L C 1.440 178.370 176.870 0.101 0.000 1.092 439 L CA 1.958 56.855 54.840 0.096 0.000 0.759 439 L CB 0.141 42.279 42.059 0.132 0.000 0.903 439 L HN 0.179 nan 8.230 nan 0.000 0.435 440 E N -1.115 119.137 120.200 0.086 0.000 2.489 440 E HA -0.001 4.293 4.350 -0.093 0.000 0.193 440 E C 0.121 176.765 176.600 0.074 0.000 1.057 440 E CA -0.119 56.330 56.400 0.081 0.000 0.866 440 E CB 0.135 29.876 29.700 0.068 0.000 0.916 440 E HN 0.594 nan 8.360 nan 0.000 0.500 441 Q N 0.787 120.632 119.800 0.075 0.000 2.256 441 Q HA 0.454 4.738 4.340 -0.093 0.000 0.254 441 Q C -0.519 175.527 176.000 0.075 0.000 0.916 441 Q CA -0.613 55.233 55.803 0.072 0.000 0.932 441 Q CB 1.730 30.512 28.738 0.073 0.000 1.207 441 Q HN 0.063 nan 8.270 nan 0.000 0.426 442 A N 3.480 126.340 122.820 0.068 0.000 2.407 442 A HA 0.457 4.721 4.320 -0.093 0.000 0.248 442 A C -0.524 177.092 177.584 0.054 0.000 1.082 442 A CA -0.189 51.884 52.037 0.060 0.000 0.785 442 A CB 0.277 19.316 19.000 0.065 0.000 1.020 442 A HN 0.709 nan 8.150 nan 0.000 0.489 443 L N 1.930 123.161 121.223 0.014 0.000 2.354 443 L HA 0.368 4.652 4.340 -0.093 0.000 0.269 443 L C -0.397 176.438 176.870 -0.058 0.000 1.005 443 L CA -1.059 53.767 54.840 -0.024 0.000 0.819 443 L CB 1.820 43.819 42.059 -0.101 0.000 1.311 443 L HN 0.618 nan 8.230 nan 0.000 0.423 444 N N 1.375 120.046 118.700 -0.048 0.000 2.488 444 N HA 0.450 5.134 4.740 -0.093 0.000 0.274 444 N C -0.612 174.803 175.510 -0.159 0.000 1.111 444 N CA -0.286 52.739 53.050 -0.042 0.000 0.974 444 N CB 1.313 39.816 38.487 0.027 0.000 1.089 444 N HN 0.693 nan 8.380 nan 0.000 0.465 445 C N -0.187 119.019 119.300 -0.157 0.000 3.285 445 C HA 0.628 5.032 4.460 -0.093 0.000 0.320 445 C C -0.501 174.408 174.990 -0.135 0.000 1.411 445 C CA -0.964 57.923 59.018 -0.218 0.000 1.429 445 C CB 1.237 28.774 27.740 -0.338 0.000 1.812 445 C HN 0.624 nan 8.230 nan 0.000 0.454 446 E N 0.788 120.907 120.200 -0.134 0.000 2.187 446 E HA 0.658 4.952 4.350 -0.093 0.000 0.268 446 E C -1.032 175.503 176.600 -0.108 0.000 0.896 446 E CA -0.488 55.870 56.400 -0.070 0.000 0.766 446 E CB 1.718 31.394 29.700 -0.040 0.000 1.142 446 E HN 0.528 nan 8.360 nan 0.000 0.408 447 I N 3.664 124.171 120.570 -0.105 0.000 2.410 447 I HA 0.145 4.259 4.170 -0.093 0.000 0.286 447 I C -0.537 175.563 176.117 -0.028 0.000 1.009 447 I CA -0.795 60.347 61.300 -0.264 0.000 1.111 447 I CB 0.443 37.959 38.000 -0.808 0.000 1.262 447 I HN 0.675 nan 8.210 nan 0.000 0.443 448 Y N 5.224 125.530 120.300 0.011 0.000 3.491 448 Y HA -0.228 4.268 4.550 -0.091 0.000 0.215 448 Y C 1.586 177.441 175.900 -0.074 0.000 1.219 448 Y CA 1.113 59.213 58.100 -0.000 0.000 1.485 448 Y CB -1.973 36.482 38.460 -0.008 0.000 1.450 448 Y HN 0.959 nan 8.280 nan 0.000 0.603 449 G N -2.202 106.670 108.800 0.120 0.000 2.253 449 G HA2 -0.022 3.882 3.960 -0.093 0.000 0.251 449 G HA3 -0.022 3.882 3.960 -0.093 0.000 0.251 449 G C 0.436 175.351 174.900 0.025 0.000 0.998 449 G CA 0.140 45.274 45.100 0.057 0.000 0.621 449 G HN 1.559 nan 8.290 nan 0.000 0.524 450 A N -0.370 122.464 122.820 0.023 0.000 2.310 450 A HA 0.644 4.908 4.320 -0.093 0.000 0.299 450 A C 0.665 178.089 177.584 -0.266 0.000 1.147 450 A CA 0.442 52.341 52.037 -0.230 0.000 0.818 450 A CB 0.907 19.663 19.000 -0.407 0.000 1.096 450 A HN 1.541 nan 8.150 nan 0.000 0.495 451 C N 2.693 121.767 119.300 -0.376 0.000 2.452 451 C HA 0.755 5.159 4.460 -0.093 0.000 0.379 451 C C -0.839 173.775 174.990 -0.626 0.000 1.275 451 C CA -0.371 58.501 59.018 -0.243 0.000 2.056 451 C CB -1.246 26.535 27.740 0.067 0.000 2.506 451 C HN 0.669 nan 8.230 nan 0.000 0.560 452 Y N 2.514 122.623 120.300 -0.318 0.000 2.545 452 Y HA 0.452 4.946 4.550 -0.094 0.000 0.348 452 Y C 0.333 176.099 175.900 -0.224 0.000 1.002 452 Y CA -0.474 57.389 58.100 -0.394 0.000 1.039 452 Y CB 1.806 39.955 38.460 -0.518 0.000 1.271 452 Y HN 0.575 nan 8.280 nan 0.000 0.467 453 S N 3.251 118.945 115.700 -0.010 0.000 2.422 453 S HA 0.691 5.105 4.470 -0.093 0.000 0.298 453 S C -0.966 173.670 174.600 0.060 0.000 1.118 453 S CA -0.312 57.923 58.200 0.059 0.000 1.083 453 S CB -0.395 62.877 63.200 0.119 0.000 0.971 453 S HN 0.506 nan 8.310 nan 0.000 0.478 454 I N 3.875 124.458 120.570 0.022 0.000 2.582 454 I HA 0.354 4.468 4.170 -0.093 0.000 0.292 454 I C -0.362 175.776 176.117 0.035 0.000 1.066 454 I CA -0.683 60.641 61.300 0.040 0.000 1.053 454 I CB 2.324 40.312 38.000 -0.019 0.000 1.241 454 I HN 0.538 nan 8.210 nan 0.000 0.421 455 E N 6.863 127.107 120.200 0.073 0.000 2.167 455 E HA 0.193 4.487 4.350 -0.093 0.000 0.284 455 E C -1.804 174.857 176.600 0.101 0.000 1.016 455 E CA -1.572 54.876 56.400 0.080 0.000 0.817 455 E CB 1.197 30.950 29.700 0.087 0.000 1.080 455 E HN 0.320 nan 8.360 nan 0.000 0.397 456 P HA -0.185 nan 4.420 nan 0.000 0.218 456 P C 0.864 178.321 177.300 0.262 0.000 1.146 456 P CA 1.094 64.278 63.100 0.140 0.000 0.813 456 P CB 0.216 31.941 31.700 0.042 0.000 0.778 457 L N -0.966 120.393 121.223 0.227 0.000 2.456 457 L HA -0.094 4.191 4.340 -0.093 0.000 0.224 457 L C 1.154 178.132 176.870 0.179 0.000 1.148 457 L CA 1.031 56.019 54.840 0.247 0.000 0.825 457 L CB -0.594 41.574 42.059 0.181 0.000 0.937 457 L HN -0.054 nan 8.230 nan 0.000 0.450 458 D N -0.574 119.919 120.400 0.156 0.000 2.339 458 D HA 0.047 4.631 4.640 -0.093 0.000 0.217 458 D C 2.165 178.545 176.300 0.132 0.000 1.050 458 D CA 0.223 54.290 54.000 0.112 0.000 0.856 458 D CB 0.392 41.247 40.800 0.092 0.000 0.922 458 D HN 0.268 nan 8.370 nan 0.000 0.518 459 L N 0.951 122.296 121.223 0.203 0.000 2.042 459 L HA -0.139 4.145 4.340 -0.093 0.000 0.210 459 L C -0.484 176.507 176.870 0.202 0.000 1.076 459 L CA 1.517 56.497 54.840 0.232 0.000 0.749 459 L CB -1.284 40.981 42.059 0.343 0.000 0.893 459 L HN 0.045 nan 8.230 nan 0.000 0.432 460 P HA -0.113 nan 4.420 nan 0.000 0.214 460 P C -1.405 175.957 177.300 0.104 0.000 1.162 460 P CA 1.494 64.643 63.100 0.082 0.000 0.879 460 P CB -1.105 30.467 31.700 -0.212 0.000 0.786 461 P HA -0.104 nan 4.420 nan 0.000 0.217 461 P C 1.667 178.971 177.300 0.006 0.000 1.150 461 P CA 1.343 64.431 63.100 -0.019 0.000 0.832 461 P CB -0.442 31.225 31.700 -0.056 0.000 0.787 462 I N -0.602 119.984 120.570 0.025 0.000 2.163 462 I HA -0.235 3.879 4.170 -0.093 0.000 0.243 462 I C 2.584 178.729 176.117 0.047 0.000 1.085 462 I CA 1.465 62.763 61.300 -0.003 0.000 1.347 462 I CB -0.534 37.517 38.000 0.085 0.000 1.044 462 I HN -0.168 nan 8.210 nan 0.000 0.408 463 I N 0.090 120.749 120.570 0.148 0.000 2.252 463 I HA -0.318 3.796 4.170 -0.093 0.000 0.245 463 I C 2.703 178.847 176.117 0.046 0.000 1.102 463 I CA 1.299 62.697 61.300 0.164 0.000 1.385 463 I CB -0.372 37.747 38.000 0.198 0.000 1.064 463 I HN 0.342 nan 8.210 nan 0.000 0.414 464 Q N 0.856 120.721 119.800 0.108 0.000 2.061 464 Q HA -0.250 4.034 4.340 -0.093 0.000 0.204 464 Q C 2.446 178.438 176.000 -0.015 0.000 0.984 464 Q CA 1.553 57.394 55.803 0.063 0.000 0.846 464 Q CB 0.005 28.832 28.738 0.148 0.000 0.902 464 Q HN 0.305 nan 8.270 nan 0.000 0.421 465 R N 0.101 120.576 120.500 -0.042 0.000 2.091 465 R HA -0.108 4.176 4.340 -0.093 0.000 0.238 465 R C 2.314 178.536 176.300 -0.131 0.000 1.136 465 R CA 1.192 57.236 56.100 -0.093 0.000 0.959 465 R CB -0.555 29.659 30.300 -0.144 0.000 0.856 465 R HN 0.399 nan 8.270 nan 0.000 0.437 466 L N -1.152 119.966 121.223 -0.176 0.000 2.162 466 L HA -0.068 4.216 4.340 -0.093 0.000 0.205 466 L C 1.880 178.473 176.870 -0.461 0.000 1.086 466 L CA 0.953 55.586 54.840 -0.344 0.000 0.778 466 L CB -0.232 41.554 42.059 -0.455 0.000 0.928 466 L HN 0.256 nan 8.230 nan 0.000 0.446 467 H N -1.080 117.920 119.070 -0.117 0.000 3.058 467 H HA 0.304 4.804 4.556 -0.093 0.000 0.258 467 H C 0.925 176.168 175.328 -0.143 0.000 1.015 467 H CA 0.773 56.738 56.048 -0.140 0.000 1.210 467 H CB 1.065 30.716 29.762 -0.184 0.000 1.481 467 H HN 0.272 nan 8.280 nan 0.000 0.492 468 G N 1.208 109.984 108.800 -0.041 0.000 2.746 468 G HA2 -0.248 3.656 3.960 -0.093 0.000 0.685 468 G HA3 -0.248 3.656 3.960 -0.093 0.000 0.685 468 G C 0.380 175.225 174.900 -0.092 0.000 1.350 468 G CA -0.147 44.928 45.100 -0.042 0.000 0.837 468 G HN 0.154 nan 8.290 nan 0.000 0.564 469 L N 1.437 122.665 121.223 0.010 0.000 2.191 469 L HA 0.011 4.295 4.340 -0.093 0.000 0.212 469 L C 3.168 180.053 176.870 0.024 0.000 1.103 469 L CA 3.051 57.960 54.840 0.114 0.000 0.769 469 L CB -0.696 41.481 42.059 0.196 0.000 0.908 469 L HN 1.227 nan 8.230 nan 0.000 0.438 470 S N -1.492 114.184 115.700 -0.040 0.000 2.447 470 S HA -0.094 4.320 4.470 -0.093 0.000 0.233 470 S C 2.098 176.615 174.600 -0.139 0.000 1.006 470 S CA 0.643 58.814 58.200 -0.050 0.000 0.957 470 S CB -0.604 62.564 63.200 -0.053 0.000 0.773 470 S HN 0.362 nan 8.310 nan 0.000 0.507 471 A N 0.799 123.441 122.820 -0.297 0.000 2.070 471 A HA 0.146 4.410 4.320 -0.093 0.000 0.220 471 A C 1.435 178.801 177.584 -0.363 0.000 1.159 471 A CA 0.940 52.724 52.037 -0.420 0.000 0.656 471 A CB -0.852 17.809 19.000 -0.565 0.000 0.800 471 A HN 0.599 nan 8.150 nan 0.000 0.453 472 F N -0.099 119.872 119.950 0.034 0.000 2.765 472 F HA 0.136 4.607 4.527 -0.093 0.000 0.302 472 F C 1.730 177.576 175.800 0.076 0.000 1.111 472 F CA 0.563 58.605 58.000 0.071 0.000 1.359 472 F CB 0.076 39.147 39.000 0.119 0.000 1.097 472 F HN 0.259 nan 8.300 nan 0.000 0.577 473 S N -1.671 114.121 115.700 0.154 0.000 2.911 473 S HA 0.293 4.707 4.470 -0.093 0.000 0.261 473 S C -0.002 174.658 174.600 0.099 0.000 1.021 473 S CA -0.391 57.894 58.200 0.143 0.000 1.222 473 S CB -0.638 62.642 63.200 0.134 0.000 1.171 473 S HN 0.047 nan 8.310 nan 0.000 0.669 474 L N 4.401 125.609 121.223 -0.025 0.000 2.485 474 L HA 0.360 4.644 4.340 -0.093 0.000 0.275 474 L C 0.892 177.677 176.870 -0.141 0.000 1.207 474 L CA 0.187 54.909 54.840 -0.198 0.000 0.855 474 L CB 0.144 41.947 42.059 -0.427 0.000 1.114 474 L HN 0.596 nan 8.230 nan 0.000 0.485 475 H N -0.337 118.543 119.070 -0.317 0.000 2.947 475 H HA 0.261 4.761 4.556 -0.093 0.000 0.290 475 H C -0.317 174.854 175.328 -0.262 0.000 1.430 475 H CA -0.845 55.068 56.048 -0.225 0.000 1.189 475 H CB 1.380 31.116 29.762 -0.044 0.000 1.875 475 H HN 0.457 nan 8.280 nan 0.000 0.568 476 S N -0.100 115.607 115.700 0.012 0.000 3.572 476 S HA -0.209 4.205 4.470 -0.093 0.000 0.394 476 S C -0.514 174.105 174.600 0.031 0.000 0.923 476 S CA 0.481 58.698 58.200 0.030 0.000 1.291 476 S CB -2.478 60.658 63.200 -0.108 0.000 0.914 476 S HN 0.469 nan 8.310 nan 0.000 0.545 477 Y N 1.623 121.970 120.300 0.079 0.000 2.296 477 Y HA 0.333 4.827 4.550 -0.093 0.000 0.343 477 Y C 1.447 177.407 175.900 0.101 0.000 1.292 477 Y CA 0.270 58.422 58.100 0.087 0.000 1.490 477 Y CB 0.360 38.864 38.460 0.072 0.000 1.359 477 Y HN 0.531 nan 8.280 nan 0.000 0.599 478 S N 0.819 116.684 115.700 0.274 0.000 2.585 478 S HA 0.128 4.542 4.470 -0.093 0.000 0.273 478 S C -2.058 172.623 174.600 0.136 0.000 1.339 478 S CA -1.087 57.209 58.200 0.162 0.000 1.028 478 S CB 1.178 64.445 63.200 0.112 0.000 0.906 478 S HN 0.416 nan 8.310 nan 0.000 0.528 479 P HA 0.019 nan 4.420 nan 0.000 0.215 479 P C 1.735 179.073 177.300 0.062 0.000 1.153 479 P CA 1.589 64.734 63.100 0.074 0.000 0.853 479 P CB -0.455 31.279 31.700 0.058 0.000 0.788 480 G N -0.070 108.762 108.800 0.054 0.000 2.418 480 G HA2 -0.280 3.624 3.960 -0.093 0.000 0.217 480 G HA3 -0.280 3.624 3.960 -0.093 0.000 0.217 480 G C 1.674 176.597 174.900 0.040 0.000 1.158 480 G CA 0.914 46.036 45.100 0.037 0.000 0.771 480 G HN 0.272 nan 8.290 nan 0.000 0.545 481 E N 0.578 120.819 120.200 0.069 0.000 2.046 481 E HA -0.005 4.289 4.350 -0.093 0.000 0.190 481 E C 2.428 179.061 176.600 0.056 0.000 0.982 481 E CA 0.624 57.072 56.400 0.080 0.000 0.800 481 E CB -0.391 29.407 29.700 0.165 0.000 0.756 481 E HN 0.468 nan 8.360 nan 0.000 0.449 482 I N 0.928 121.540 120.570 0.070 0.000 2.208 482 I HA -0.300 3.814 4.170 -0.093 0.000 0.245 482 I C 1.855 177.988 176.117 0.028 0.000 1.097 482 I CA 1.127 62.454 61.300 0.046 0.000 1.363 482 I CB -0.383 37.661 38.000 0.075 0.000 1.051 482 I HN 0.172 nan 8.210 nan 0.000 0.413 483 N N 0.573 119.291 118.700 0.030 0.000 2.188 483 N HA -0.184 4.500 4.740 -0.093 0.000 0.184 483 N C 1.879 177.389 175.510 -0.001 0.000 1.018 483 N CA 1.075 54.135 53.050 0.017 0.000 0.858 483 N CB -0.395 38.104 38.487 0.020 0.000 0.989 483 N HN 0.328 nan 8.380 nan 0.000 0.426 484 R N 0.782 121.276 120.500 -0.010 0.000 2.075 484 R HA -0.022 4.262 4.340 -0.093 0.000 0.232 484 R C 1.841 178.099 176.300 -0.069 0.000 1.126 484 R CA 0.936 57.011 56.100 -0.041 0.000 0.963 484 R CB -0.175 30.094 30.300 -0.053 0.000 0.858 484 R HN -0.048 nan 8.270 nan 0.000 0.435 485 V N 1.138 121.015 119.914 -0.061 0.000 2.295 485 V HA -0.242 3.822 4.120 -0.093 0.000 0.246 485 V C 2.492 178.560 176.094 -0.044 0.000 1.049 485 V CA 1.982 64.235 62.300 -0.078 0.000 1.024 485 V CB -0.798 31.005 31.823 -0.032 0.000 0.648 485 V HN 0.569 nan 8.190 nan 0.000 0.447 486 A N -0.029 122.783 122.820 -0.014 0.000 1.902 486 A HA -0.138 4.126 4.320 -0.093 0.000 0.217 486 A C 2.417 180.002 177.584 0.002 0.000 1.181 486 A CA 2.174 54.215 52.037 0.006 0.000 0.623 486 A CB -0.797 18.215 19.000 0.019 0.000 0.818 486 A HN 0.587 nan 8.150 nan 0.000 0.443 487 A N -1.172 121.643 122.820 -0.008 0.000 1.933 487 A HA -0.189 4.075 4.320 -0.093 0.000 0.218 487 A C 2.395 179.971 177.584 -0.013 0.000 1.175 487 A CA 1.664 53.698 52.037 -0.005 0.000 0.628 487 A CB -1.385 17.609 19.000 -0.010 0.000 0.814 487 A HN 0.843 nan 8.150 nan 0.000 0.444 488 C N -0.246 119.029 119.300 -0.042 0.000 2.432 488 C HA -0.031 4.373 4.460 -0.093 0.000 0.277 488 C C 2.604 177.574 174.990 -0.033 0.000 1.249 488 C CA 1.156 60.139 59.018 -0.058 0.000 1.725 488 C CB -1.510 26.152 27.740 -0.130 0.000 2.028 488 C HN 0.580 nan 8.230 nan 0.000 0.477 489 L N 0.303 121.513 121.223 -0.021 0.000 2.083 489 L HA -0.112 4.172 4.340 -0.093 0.000 0.209 489 L C 3.030 179.901 176.870 0.001 0.000 1.083 489 L CA 1.622 56.465 54.840 0.004 0.000 0.752 489 L CB -0.862 41.223 42.059 0.043 0.000 0.899 489 L HN 0.381 nan 8.230 nan 0.000 0.433 490 R N 0.381 120.892 120.500 0.018 0.000 2.075 490 R HA -0.173 4.111 4.340 -0.093 0.000 0.232 490 R C 2.358 178.706 176.300 0.079 0.000 1.126 490 R CA 1.324 57.449 56.100 0.041 0.000 0.963 490 R CB -0.235 30.092 30.300 0.046 0.000 0.858 490 R HN 0.286 nan 8.270 nan 0.000 0.435 491 K N 1.120 121.562 120.400 0.070 0.000 2.026 491 K HA -0.121 4.144 4.320 -0.093 0.000 0.208 491 K C 1.846 178.567 176.600 0.201 0.000 1.048 491 K CA 1.300 57.658 56.287 0.117 0.000 0.929 491 K CB -0.003 32.535 32.500 0.063 0.000 0.713 491 K HN 0.133 nan 8.250 nan 0.000 0.439 492 L N -0.390 120.872 121.223 0.065 0.000 2.509 492 L HA 0.142 4.426 4.340 -0.093 0.000 0.222 492 L C 0.839 177.532 176.870 -0.295 0.000 1.123 492 L CA 0.440 55.289 54.840 0.014 0.000 0.856 492 L CB 0.128 42.187 42.059 -0.001 0.000 0.985 492 L HN 0.623 nan 8.230 nan 0.000 0.456 493 G N 1.077 109.554 108.800 -0.539 0.000 2.248 493 G HA2 -0.215 3.689 3.960 -0.093 0.000 0.263 493 G HA3 -0.215 3.689 3.960 -0.093 0.000 0.263 493 G C -0.149 174.588 174.900 -0.270 0.000 1.082 493 G CA -0.044 44.579 45.100 -0.795 0.000 0.863 493 G HN 0.083 nan 8.290 nan 0.000 0.495 494 V N 0.775 120.632 119.914 -0.096 0.000 2.481 494 V HA 0.456 4.520 4.120 -0.093 0.000 0.286 494 V C -1.215 174.958 176.094 0.133 0.000 1.042 494 V CA -1.627 60.720 62.300 0.078 0.000 0.928 494 V CB 1.656 33.554 31.823 0.125 0.000 0.986 494 V HN 0.201 nan 8.190 nan 0.000 0.462 495 P HA 0.144 nan 4.420 nan 0.000 0.268 495 P C -2.522 174.894 177.300 0.195 0.000 1.208 495 P CA -0.757 62.359 63.100 0.026 0.000 0.777 495 P CB -0.167 31.343 31.700 -0.318 0.000 0.875 496 P HA 0.067 nan 4.420 nan 0.000 0.272 496 P C 0.882 178.364 177.300 0.302 0.000 1.230 496 P CA 0.035 63.240 63.100 0.176 0.000 0.788 496 P CB 0.580 32.339 31.700 0.099 0.000 0.949 497 L N 0.414 121.813 121.223 0.293 0.000 2.127 497 L HA -0.199 4.085 4.340 -0.093 0.000 0.211 497 L C 2.576 179.634 176.870 0.315 0.000 1.089 497 L CA 1.510 56.549 54.840 0.333 0.000 0.757 497 L CB -0.644 41.515 42.059 0.166 0.000 0.899 497 L HN 0.347 nan 8.230 nan 0.000 0.434 498 R N 0.085 120.711 120.500 0.211 0.000 2.115 498 R HA -0.053 4.231 4.340 -0.093 0.000 0.230 498 R C 2.315 178.724 176.300 0.183 0.000 1.111 498 R CA 1.300 57.507 56.100 0.178 0.000 0.976 498 R CB -0.708 29.665 30.300 0.123 0.000 0.870 498 R HN 0.375 nan 8.270 nan 0.000 0.445 499 A N -0.027 122.871 122.820 0.130 0.000 1.898 499 A HA -0.146 4.118 4.320 -0.093 0.000 0.216 499 A C 1.960 179.551 177.584 0.012 0.000 1.181 499 A CA 0.982 53.032 52.037 0.020 0.000 0.620 499 A CB -0.848 18.054 19.000 -0.164 0.000 0.819 499 A HN 0.390 nan 8.150 nan 0.000 0.442 500 W N -0.235 121.170 121.300 0.174 0.000 2.342 500 W HA -0.115 4.489 4.660 -0.093 0.000 0.297 500 W C 2.531 179.245 176.519 0.325 0.000 1.213 500 W CA 1.491 58.976 57.345 0.233 0.000 1.251 500 W CB -0.135 29.466 29.460 0.235 0.000 1.136 500 W HN 0.313 nan 8.180 nan 0.000 0.526 501 R N -0.288 120.532 120.500 0.533 0.000 2.083 501 R HA -0.204 4.080 4.340 -0.093 0.000 0.237 501 R C 1.856 178.229 176.300 0.121 0.000 1.137 501 R CA 2.158 58.495 56.100 0.395 0.000 0.951 501 R CB -0.747 29.742 30.300 0.316 0.000 0.851 501 R HN 0.286 nan 8.270 nan 0.000 0.434 502 H N -0.941 118.181 119.070 0.088 0.000 2.353 502 H HA -0.124 4.376 4.556 -0.093 0.000 0.300 502 H C 2.202 177.513 175.328 -0.029 0.000 1.090 502 H CA 1.822 57.871 56.048 0.002 0.000 1.327 502 H CB 0.112 29.863 29.762 -0.019 0.000 1.383 502 H HN 0.034 nan 8.280 nan 0.000 0.508 503 R N 0.978 121.557 120.500 0.131 0.000 2.081 503 R HA -0.039 4.245 4.340 -0.093 0.000 0.235 503 R C 2.221 178.526 176.300 0.008 0.000 1.131 503 R CA 1.401 57.531 56.100 0.050 0.000 0.960 503 R CB -0.729 29.591 30.300 0.034 0.000 0.856 503 R HN 0.327 nan 8.270 nan 0.000 0.436 504 A N 0.516 123.363 122.820 0.045 0.000 1.933 504 A HA -0.140 4.124 4.320 -0.093 0.000 0.218 504 A C 2.169 179.522 177.584 -0.384 0.000 1.175 504 A CA 1.560 53.466 52.037 -0.218 0.000 0.628 504 A CB -0.438 18.501 19.000 -0.102 0.000 0.814 504 A HN 0.389 nan 8.150 nan 0.000 0.444 505 R N -0.175 120.185 120.500 -0.233 0.000 2.091 505 R HA -0.094 4.190 4.340 -0.093 0.000 0.238 505 R C 2.499 178.696 176.300 -0.172 0.000 1.136 505 R CA 1.668 57.645 56.100 -0.205 0.000 0.959 505 R CB -0.377 29.849 30.300 -0.123 0.000 0.856 505 R HN 0.514 nan 8.270 nan 0.000 0.437 506 S N 0.192 115.817 115.700 -0.126 0.000 2.355 506 S HA -0.087 4.328 4.470 -0.093 0.000 0.222 506 S C 2.120 176.632 174.600 -0.147 0.000 1.031 506 S CA 1.158 59.295 58.200 -0.105 0.000 0.993 506 S CB -0.137 63.023 63.200 -0.067 0.000 0.859 506 S HN 0.060 nan 8.310 nan 0.000 0.453 507 V N 2.238 122.022 119.914 -0.217 0.000 2.343 507 V HA -0.195 3.869 4.120 -0.093 0.000 0.247 507 V C 2.539 178.437 176.094 -0.327 0.000 1.051 507 V CA 1.963 64.104 62.300 -0.265 0.000 1.036 507 V CB -0.659 30.931 31.823 -0.388 0.000 0.654 507 V HN 0.409 nan 8.190 nan 0.000 0.451 508 R N 0.328 120.551 120.500 -0.461 0.000 2.091 508 R HA -0.191 4.093 4.340 -0.093 0.000 0.238 508 R C 2.281 178.491 176.300 -0.151 0.000 1.136 508 R CA 1.822 57.735 56.100 -0.312 0.000 0.959 508 R CB -0.471 29.660 30.300 -0.281 0.000 0.856 508 R HN 0.475 nan 8.270 nan 0.000 0.437 509 A N 1.112 123.850 122.820 -0.137 0.000 1.902 509 A HA -0.161 4.104 4.320 -0.093 0.000 0.217 509 A C 2.203 179.753 177.584 -0.057 0.000 1.181 509 A CA 1.516 53.503 52.037 -0.083 0.000 0.623 509 A CB -0.455 18.501 19.000 -0.073 0.000 0.818 509 A HN 0.391 nan 8.150 nan 0.000 0.443 510 R N -0.606 119.859 120.500 -0.058 0.000 2.096 510 R HA -0.028 4.256 4.340 -0.093 0.000 0.235 510 R C 2.042 178.340 176.300 -0.004 0.000 1.127 510 R CA 1.395 57.479 56.100 -0.026 0.000 0.968 510 R CB -0.475 29.813 30.300 -0.020 0.000 0.861 510 R HN 0.513 nan 8.270 nan 0.000 0.440 511 L N 0.407 121.624 121.223 -0.011 0.000 2.027 511 L HA -0.163 4.121 4.340 -0.093 0.000 0.206 511 L C 2.346 179.227 176.870 0.017 0.000 1.074 511 L CA 1.110 55.964 54.840 0.023 0.000 0.745 511 L CB -0.425 41.644 42.059 0.017 0.000 0.898 511 L HN 0.195 nan 8.230 nan 0.000 0.433 512 L N -0.188 121.031 121.223 -0.006 0.000 2.079 512 L HA -0.233 4.052 4.340 -0.093 0.000 0.210 512 L C 2.858 179.728 176.870 0.001 0.000 1.081 512 L CA 1.687 56.525 54.840 -0.005 0.000 0.752 512 L CB -0.641 41.404 42.059 -0.022 0.000 0.896 512 L HN 0.431 nan 8.230 nan 0.000 0.433 513 S N -0.422 115.277 115.700 -0.002 0.000 2.447 513 S HA -0.147 4.267 4.470 -0.093 0.000 0.233 513 S C 1.960 176.567 174.600 0.012 0.000 1.006 513 S CA 0.558 58.759 58.200 0.002 0.000 0.957 513 S CB -0.290 62.908 63.200 -0.003 0.000 0.773 513 S HN 0.408 nan 8.310 nan 0.000 0.507 514 R N 1.205 121.718 120.500 0.022 0.000 2.236 514 R HA 0.276 4.560 4.340 -0.093 0.000 0.208 514 R C 1.542 177.861 176.300 0.032 0.000 1.036 514 R CA 0.382 56.502 56.100 0.032 0.000 1.001 514 R CB -0.671 29.659 30.300 0.050 0.000 0.896 514 R HN 0.581 nan 8.270 nan 0.000 0.464 515 G N -0.011 108.806 108.800 0.028 0.000 2.752 515 G HA2 -0.128 3.776 3.960 -0.093 0.000 0.234 515 G HA3 -0.128 3.776 3.960 -0.093 0.000 0.234 515 G C 0.434 175.356 174.900 0.035 0.000 1.367 515 G CA -0.332 44.784 45.100 0.027 0.000 0.879 515 G HN 0.617 nan 8.290 nan 0.000 0.563 516 G N -0.942 107.877 108.800 0.031 0.000 2.582 516 G HA2 -0.247 3.657 3.960 -0.093 0.000 0.288 516 G HA3 -0.247 3.657 3.960 -0.093 0.000 0.288 516 G C 1.153 176.076 174.900 0.038 0.000 1.247 516 G CA 1.413 46.533 45.100 0.033 0.000 0.972 516 G HN 1.494 nan 8.290 nan 0.000 0.557 517 R N 0.295 120.822 120.500 0.045 0.000 2.120 517 R HA 0.069 4.353 4.340 -0.093 0.000 0.234 517 R C 3.209 179.552 176.300 0.071 0.000 1.123 517 R CA 1.863 57.993 56.100 0.050 0.000 0.975 517 R CB -0.552 29.786 30.300 0.062 0.000 0.866 517 R HN 0.680 nan 8.270 nan 0.000 0.446 518 A N 1.356 124.228 122.820 0.088 0.000 1.902 518 A HA -0.132 4.133 4.320 -0.093 0.000 0.217 518 A C 2.379 180.003 177.584 0.066 0.000 1.181 518 A CA 1.702 53.803 52.037 0.107 0.000 0.623 518 A CB -0.604 18.464 19.000 0.113 0.000 0.818 518 A HN 0.390 nan 8.150 nan 0.000 0.443 519 A N -0.197 122.654 122.820 0.051 0.000 1.972 519 A HA -0.063 4.201 4.320 -0.093 0.000 0.219 519 A C 2.084 179.698 177.584 0.051 0.000 1.169 519 A CA 1.462 53.522 52.037 0.038 0.000 0.635 519 A CB -0.582 18.436 19.000 0.031 0.000 0.810 519 A HN 0.518 nan 8.150 nan 0.000 0.446 520 I N -0.707 119.897 120.570 0.056 0.000 2.315 520 I HA -0.303 3.811 4.170 -0.093 0.000 0.248 520 I C 2.424 178.574 176.117 0.055 0.000 1.117 520 I CA 0.944 62.292 61.300 0.080 0.000 1.404 520 I CB -0.477 37.509 38.000 -0.024 0.000 1.071 520 I HN 0.376 nan 8.210 nan 0.000 0.419 521 C N 0.893 120.193 119.300 0.000 0.000 2.413 521 C HA -0.128 4.276 4.460 -0.093 0.000 0.276 521 C C 2.992 177.949 174.990 -0.055 0.000 1.248 521 C CA 1.131 60.093 59.018 -0.093 0.000 1.742 521 C CB -1.779 25.858 27.740 -0.172 0.000 2.017 521 C HN 0.670 nan 8.230 nan 0.000 0.481 522 G N 0.171 108.986 108.800 0.025 0.000 2.421 522 G HA2 -0.263 3.641 3.960 -0.093 0.000 0.216 522 G HA3 -0.263 3.641 3.960 -0.093 0.000 0.216 522 G C 1.622 176.555 174.900 0.055 0.000 1.171 522 G CA 1.153 46.310 45.100 0.095 0.000 0.775 522 G HN 0.648 nan 8.290 nan 0.000 0.543 523 K N -0.759 119.644 120.400 0.006 0.000 2.002 523 K HA -0.073 4.192 4.320 -0.093 0.000 0.209 523 K C 2.227 178.693 176.600 -0.224 0.000 1.048 523 K CA 1.227 57.458 56.287 -0.094 0.000 0.930 523 K CB -0.309 32.144 32.500 -0.078 0.000 0.714 523 K HN 0.440 nan 8.250 nan 0.000 0.438 524 Y N 0.592 120.708 120.300 -0.307 0.000 2.231 524 Y HA 0.005 4.499 4.550 -0.093 0.000 0.294 524 Y C 2.032 177.633 175.900 -0.498 0.000 1.120 524 Y CA 0.671 58.422 58.100 -0.582 0.000 1.141 524 Y CB 0.109 37.958 38.460 -1.018 0.000 1.022 524 Y HN -0.046 nan 8.280 nan 0.000 0.523 525 L N -1.740 119.317 121.223 -0.277 0.000 2.291 525 L HA -0.098 4.186 4.340 -0.093 0.000 0.214 525 L C 0.620 177.196 176.870 -0.490 0.000 1.120 525 L CA 1.100 55.717 54.840 -0.372 0.000 0.799 525 L CB -0.227 41.404 42.059 -0.713 0.000 0.925 525 L HN 0.199 nan 8.230 nan 0.000 0.446 526 F N -1.609 118.290 119.950 -0.086 0.000 2.683 526 F HA 0.184 4.656 4.527 -0.093 0.000 0.306 526 F C 1.675 177.169 175.800 -0.510 0.000 1.102 526 F CA -0.454 57.295 58.000 -0.418 0.000 1.244 526 F CB -0.470 38.300 39.000 -0.382 0.000 1.029 526 F HN -0.079 nan 8.300 nan 0.000 0.545 527 N N 1.226 119.846 118.700 -0.133 0.000 2.205 527 N HA -0.212 4.472 4.740 -0.093 0.000 0.186 527 N C 2.032 177.516 175.510 -0.044 0.000 1.015 527 N CA 1.787 54.778 53.050 -0.100 0.000 0.862 527 N CB -0.256 38.188 38.487 -0.073 0.000 0.986 527 N HN 0.537 nan 8.380 nan 0.000 0.429 528 W N -0.316 121.025 121.300 0.068 0.000 2.387 528 W HA 0.012 4.617 4.660 -0.093 0.000 0.272 528 W C 1.182 177.750 176.519 0.082 0.000 1.224 528 W CA 0.813 58.205 57.345 0.078 0.000 1.210 528 W CB -0.850 28.669 29.460 0.099 0.000 1.125 528 W HN 0.079 nan 8.180 nan 0.000 0.572 529 A N 1.261 123.727 122.820 -0.590 0.000 2.238 529 A HA 0.280 4.544 4.320 -0.093 0.000 0.210 529 A C 0.846 178.279 177.584 -0.252 0.000 1.179 529 A CA 0.785 52.472 52.037 -0.583 0.000 0.827 529 A CB -0.695 17.653 19.000 -1.087 0.000 0.856 529 A HN 0.135 nan 8.150 nan 0.000 0.488 530 V N -3.574 116.233 119.914 -0.178 0.000 2.667 530 V HA 0.695 4.760 4.120 -0.093 0.000 0.308 530 V C 0.934 176.991 176.094 -0.061 0.000 1.048 530 V CA -0.757 61.474 62.300 -0.115 0.000 0.928 530 V CB 1.625 33.379 31.823 -0.115 0.000 1.004 530 V HN 0.205 nan 8.190 nan 0.000 0.444 531 R N 1.903 122.372 120.500 -0.052 0.000 2.127 531 R HA 0.129 4.413 4.340 -0.093 0.000 0.217 531 R C 1.052 177.331 176.300 -0.036 0.000 1.074 531 R CA 1.374 57.454 56.100 -0.034 0.000 0.991 531 R CB -0.548 29.733 30.300 -0.031 0.000 0.895 531 R HN 0.885 nan 8.270 nan 0.000 0.450 532 T N 2.969 117.496 114.554 -0.044 0.000 2.997 532 T HA 0.213 4.507 4.350 -0.093 0.000 0.311 532 T C -0.647 174.021 174.700 -0.053 0.000 1.079 532 T CA -0.520 61.554 62.100 -0.044 0.000 0.982 532 T CB 0.522 69.365 68.868 -0.042 0.000 1.032 532 T HN -0.029 nan 8.240 nan 0.000 0.581 533 K N 3.055 123.425 120.400 -0.049 0.000 2.326 533 K HA 0.328 4.592 4.320 -0.093 0.000 0.275 533 K C 0.309 176.867 176.600 -0.071 0.000 1.018 533 K CA -0.341 55.911 56.287 -0.058 0.000 0.962 533 K CB 1.153 33.627 32.500 -0.043 0.000 0.953 533 K HN 0.490 nan 8.250 nan 0.000 0.475 534 L N 1.794 122.957 121.223 -0.100 0.000 2.399 534 L HA 0.255 4.540 4.340 -0.093 0.000 0.266 534 L C 0.478 177.268 176.870 -0.133 0.000 1.114 534 L CA -0.934 53.834 54.840 -0.120 0.000 0.804 534 L CB 0.485 42.447 42.059 -0.161 0.000 1.146 534 L HN 0.323 nan 8.230 nan 0.000 0.451 535 K N 2.268 122.600 120.400 -0.114 0.000 2.312 535 K HA 0.364 4.628 4.320 -0.093 0.000 0.287 535 K C -0.877 175.630 176.600 -0.156 0.000 1.062 535 K CA 0.126 56.355 56.287 -0.096 0.000 0.934 535 K CB 0.318 32.787 32.500 -0.052 0.000 1.027 535 K HN 0.356 nan 8.250 nan 0.000 0.478 536 L N 4.508 125.636 121.223 -0.159 0.000 2.257 536 L HA 0.362 4.646 4.340 -0.093 0.000 0.290 536 L C 0.396 177.292 176.870 0.043 0.000 1.044 536 L CA -0.644 54.057 54.840 -0.231 0.000 0.810 536 L CB 0.894 42.805 42.059 -0.247 0.000 1.193 536 L HN 0.729 nan 8.230 nan 0.000 0.425 537 T N 0.590 115.230 114.554 0.142 0.000 2.940 537 T HA 0.588 4.882 4.350 -0.093 0.000 0.288 537 T C -2.703 172.143 174.700 0.244 0.000 1.045 537 T CA -2.497 59.704 62.100 0.168 0.000 1.018 537 T CB 1.694 70.624 68.868 0.103 0.000 1.151 537 T HN 0.163 nan 8.240 nan 0.000 0.529 538 P HA 0.203 nan 4.420 nan 0.000 0.262 538 P C -0.437 176.898 177.300 0.059 0.000 1.182 538 P CA -0.075 63.089 63.100 0.106 0.000 0.761 538 P CB 0.034 31.772 31.700 0.064 0.000 0.795 539 I N 2.457 123.012 120.570 -0.025 0.000 2.471 539 I HA 0.025 4.139 4.170 -0.093 0.000 0.286 539 I C 1.680 177.764 176.117 -0.056 0.000 1.079 539 I CA -0.111 61.122 61.300 -0.112 0.000 1.398 539 I CB 0.892 38.725 38.000 -0.278 0.000 1.403 539 I HN 0.437 nan 8.210 nan 0.000 0.530 540 A N 5.973 128.772 122.820 -0.035 0.000 1.917 540 A HA -0.245 4.019 4.320 -0.093 0.000 0.219 540 A C 2.385 179.949 177.584 -0.033 0.000 1.182 540 A CA 2.150 54.174 52.037 -0.022 0.000 0.633 540 A CB -0.586 18.407 19.000 -0.011 0.000 0.819 540 A HN 0.876 nan 8.150 nan 0.000 0.448 541 A N -0.487 122.305 122.820 -0.046 0.000 2.067 541 A HA 0.226 4.490 4.320 -0.093 0.000 0.219 541 A C 2.396 179.948 177.584 -0.053 0.000 1.158 541 A CA 1.737 53.747 52.037 -0.045 0.000 0.661 541 A CB -0.835 18.139 19.000 -0.044 0.000 0.801 541 A HN 1.099 nan 8.150 nan 0.000 0.452 542 A N -0.246 122.538 122.820 -0.059 0.000 1.940 542 A HA 0.056 4.320 4.320 -0.093 0.000 0.219 542 A C 2.360 179.904 177.584 -0.067 0.000 1.176 542 A CA 1.898 53.897 52.037 -0.063 0.000 0.631 542 A CB -1.298 17.673 19.000 -0.049 0.000 0.814 542 A HN 0.729 nan 8.150 nan 0.000 0.446 543 G N -0.872 107.897 108.800 -0.051 0.000 2.432 543 G HA2 -0.196 3.708 3.960 -0.093 0.000 0.219 543 G HA3 -0.196 3.708 3.960 -0.093 0.000 0.219 543 G C 1.727 176.593 174.900 -0.057 0.000 1.135 543 G CA 0.792 45.862 45.100 -0.049 0.000 0.767 543 G HN 0.575 nan 8.290 nan 0.000 0.550 544 R N -0.591 119.876 120.500 -0.055 0.000 2.240 544 R HA 0.231 4.515 4.340 -0.093 0.000 0.203 544 R C 0.489 176.746 176.300 -0.073 0.000 1.011 544 R CA -0.333 55.736 56.100 -0.053 0.000 1.007 544 R CB -0.159 30.118 30.300 -0.038 0.000 0.911 544 R HN 0.276 nan 8.270 nan 0.000 0.468 545 L N 2.728 123.893 121.223 -0.098 0.000 2.540 545 L HA -0.090 4.194 4.340 -0.093 0.000 0.276 545 L C 1.202 177.965 176.870 -0.179 0.000 1.212 545 L CA -0.427 54.328 54.840 -0.143 0.000 0.893 545 L CB 0.398 42.342 42.059 -0.192 0.000 1.138 545 L HN 0.202 nan 8.230 nan 0.000 0.491 546 D N 3.151 123.443 120.400 -0.181 0.000 2.077 546 D HA -0.208 4.376 4.640 -0.093 0.000 0.197 546 D C 1.425 177.546 176.300 -0.299 0.000 0.983 546 D CA 0.763 54.656 54.000 -0.178 0.000 0.841 546 D CB -0.138 40.597 40.800 -0.108 0.000 0.992 546 D HN 0.501 nan 8.370 nan 0.000 0.450 547 L N -0.140 120.756 121.223 -0.545 0.000 4.555 547 L HA -0.216 4.068 4.340 -0.093 0.000 0.431 547 L C -0.000 176.613 176.870 -0.427 0.000 1.136 547 L CA 0.607 54.878 54.840 -0.948 0.000 0.972 547 L CB -2.647 38.917 42.059 -0.824 0.000 1.999 547 L HN 0.346 nan 8.230 nan 0.000 0.900 548 S N 0.062 115.646 115.700 -0.194 0.000 2.488 548 S HA 0.468 4.882 4.470 -0.093 0.000 0.278 548 S C 1.388 176.022 174.600 0.056 0.000 1.259 548 S CA 0.416 58.586 58.200 -0.049 0.000 1.061 548 S CB 1.486 64.663 63.200 -0.037 0.000 0.910 548 S HN 0.979 nan 8.310 nan 0.000 0.491 549 G N 2.889 111.748 108.800 0.097 0.000 2.176 549 G HA2 -0.243 3.661 3.960 -0.093 0.000 0.253 549 G HA3 -0.243 3.661 3.960 -0.093 0.000 0.253 549 G C 0.506 175.563 174.900 0.261 0.000 0.979 549 G CA 0.206 45.392 45.100 0.144 0.000 0.641 549 G HN 0.682 nan 8.290 nan 0.000 0.530 550 W N 0.063 121.282 121.300 -0.135 0.000 2.358 550 W HA 0.358 4.963 4.660 -0.092 0.000 0.303 550 W C 1.343 177.492 176.519 -0.616 0.000 1.208 550 W CA 1.306 58.362 57.345 -0.482 0.000 1.274 550 W CB -0.429 28.604 29.460 -0.711 0.000 1.138 550 W HN 0.254 nan 8.180 nan 0.000 0.515 551 F N 0.251 120.318 119.950 0.194 0.000 2.523 551 F HA 0.207 4.678 4.527 -0.094 0.000 0.322 551 F C 0.960 176.888 175.800 0.213 0.000 1.361 551 F CA 0.029 58.119 58.000 0.151 0.000 1.151 551 F CB 0.159 39.193 39.000 0.057 0.000 1.391 551 F HN -0.240 nan 8.300 nan 0.000 0.566 552 T N -2.320 112.447 114.554 0.354 0.000 3.028 552 T HA 0.707 5.001 4.350 -0.093 0.000 0.250 552 T C 0.508 175.367 174.700 0.265 0.000 0.979 552 T CA 0.321 62.576 62.100 0.258 0.000 1.004 552 T CB 0.569 69.559 68.868 0.203 0.000 1.120 552 T HN 0.226 nan 8.240 nan 0.000 0.482 553 A N 0.128 123.088 122.820 0.234 0.000 2.609 553 A HA 0.806 5.070 4.320 -0.093 0.000 0.291 553 A C -0.216 177.104 177.584 -0.439 0.000 1.096 553 A CA -0.458 51.577 52.037 -0.004 0.000 0.684 553 A CB 0.986 19.844 19.000 -0.237 0.000 1.282 553 A HN 0.618 nan 8.150 nan 0.000 0.412 554 G N -1.028 107.235 108.800 -0.895 0.000 2.348 554 G HA2 0.540 4.444 3.960 -0.093 0.000 0.312 554 G HA3 0.540 4.444 3.960 -0.093 0.000 0.312 554 G C -0.850 173.434 174.900 -1.027 0.000 1.126 554 G CA -0.078 44.117 45.100 -1.509 0.000 0.865 554 G HN 0.599 nan 8.290 nan 0.000 0.474 555 Y N 0.689 120.778 120.300 -0.351 0.000 2.768 555 Y HA 0.271 4.765 4.550 -0.093 0.000 0.249 555 Y C 1.295 177.114 175.900 -0.134 0.000 1.146 555 Y CA -0.761 57.230 58.100 -0.182 0.000 1.171 555 Y CB 0.437 38.814 38.460 -0.137 0.000 1.249 555 Y HN 0.389 nan 8.280 nan 0.000 0.567 556 S N 0.884 116.553 115.700 -0.052 0.000 2.544 556 S HA 0.292 4.706 4.470 -0.093 0.000 0.290 556 S C 1.343 175.964 174.600 0.035 0.000 1.276 556 S CA 1.311 59.514 58.200 0.005 0.000 1.075 556 S CB 0.172 63.379 63.200 0.011 0.000 0.849 556 S HN 0.922 nan 8.310 nan 0.000 0.494 557 G N 3.012 111.839 108.800 0.043 0.000 2.179 557 G HA2 -0.252 3.652 3.960 -0.093 0.000 0.260 557 G HA3 -0.252 3.652 3.960 -0.093 0.000 0.260 557 G C 0.821 175.756 174.900 0.059 0.000 0.977 557 G CA 0.303 45.436 45.100 0.055 0.000 0.641 557 G HN 1.032 nan 8.290 nan 0.000 0.533 558 G N -0.110 108.728 108.800 0.063 0.000 2.985 558 G HA2 0.374 4.278 3.960 -0.093 0.000 0.209 558 G HA3 0.374 4.278 3.960 -0.093 0.000 0.209 558 G C 0.509 175.427 174.900 0.031 0.000 1.165 558 G CA 1.168 46.317 45.100 0.082 0.000 0.776 558 G HN 1.375 nan 8.290 nan 0.000 0.541 559 D N -0.535 119.853 120.400 -0.019 0.000 2.718 559 D HA -0.163 4.421 4.640 -0.093 0.000 0.242 559 D C -0.257 175.966 176.300 -0.128 0.000 1.123 559 D CA 0.287 54.242 54.000 -0.075 0.000 0.690 559 D CB -1.320 39.448 40.800 -0.053 0.000 1.059 559 D HN 0.109 nan 8.370 nan 0.000 0.429 560 I N 1.573 122.030 120.570 -0.189 0.000 2.404 560 I HA 0.360 4.474 4.170 -0.093 0.000 0.293 560 I C -0.176 175.701 176.117 -0.400 0.000 0.992 560 I CA -0.780 60.304 61.300 -0.359 0.000 1.149 560 I CB 1.290 38.922 38.000 -0.613 0.000 1.315 560 I HN 0.132 nan 8.210 nan 0.000 0.446 561 Y N 5.979 125.964 120.300 -0.524 0.000 2.350 561 Y HA 0.472 4.965 4.550 -0.094 0.000 0.338 561 Y C -0.470 175.161 175.900 -0.448 0.000 0.961 561 Y CA -0.338 57.481 58.100 -0.468 0.000 1.100 561 Y CB 1.146 39.416 38.460 -0.317 0.000 1.179 561 Y HN 0.608 nan 8.280 nan 0.000 0.454 562 H N 0.000 118.428 119.070 -1.069 0.000 2.539 562 H HA 0.000 4.500 4.556 -0.093 0.000 0.296 562 H CA 0.000 55.555 56.048 -0.821 0.000 1.023 562 H CB 0.000 29.197 29.762 -0.942 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496