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 3hkw_1_C DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL VTPCAAEEQK LPINALSNSL LRHHNMVYST TSRSACQRQK DATA SEQUENCE KVTFDRLQVL DSHYQDVLKE VKAAASKVKA NLLSVEEACS LTPPHSARSK DATA SEQUENCE FGYGAKDVRC HARKAVTHIN SVWKDLLEDS VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XGGRKPARLI VFPDLGVRVC EKMALYDVVS KLPQAVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVQAWKS KKSPMGFSYD TRCFDSTVTE SDIRTEEAIY QCCDLDPQAR DATA SEQUENCE VAIKSLTERL YVGGPLTNSK GENCGYRRCR ASGVLTTSCG NTLTCYIKAR DATA SEQUENCE AACRAAGLQD CTMLVCGDDL VVICESAGVQ EDAASLRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDGAGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMFAPTLW ARMILMTHFF SVLIARDQLE QALDCEIYGA DATA SEQUENCE CYSIEPLDLP PIIQRLHGLS AFSLHSYSPG EINRVAACLR KLGVPPLRAW DATA SEQUENCE RHRARSVRAK LLSRGGRAAI CGKYLFNWAV RTKLKLTPIA AAGQLDLSGW DATA SEQUENCE FTAGYSGGDI YHS 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 0.000 174.574 174.600 -0.044 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 2 M N 3.061 122.626 119.600 -0.058 0.000 2.235 2 M HA 0.331 4.809 4.480 -0.003 0.000 0.351 2 M C 1.873 178.065 176.300 -0.180 0.000 1.178 2 M CA -0.298 54.956 55.300 -0.077 0.000 1.143 2 M CB 0.848 33.422 32.600 -0.043 0.000 1.530 2 M HN 1.069 nan 8.290 nan 0.000 0.461 3 S N 2.131 117.665 115.700 -0.276 0.000 2.382 3 S HA -0.072 4.396 4.470 -0.003 0.000 0.228 3 S C 0.109 174.283 174.600 -0.709 0.000 1.027 3 S CA 0.928 58.839 58.200 -0.482 0.000 0.991 3 S CB -0.197 62.648 63.200 -0.591 0.000 0.823 3 S HN 0.641 nan 8.310 nan 0.000 0.469 4 Y N 0.944 121.075 120.300 -0.283 0.000 2.562 4 Y HA 0.595 5.143 4.550 -0.004 0.000 0.345 4 Y C -0.118 175.467 175.900 -0.524 0.000 1.045 4 Y CA -0.926 56.872 58.100 -0.503 0.000 1.028 4 Y CB 2.050 40.014 38.460 -0.827 0.000 1.297 4 Y HN 0.218 nan 8.280 nan 0.000 0.463 5 S N 0.034 115.482 115.700 -0.421 0.000 2.568 5 S HA 0.798 5.266 4.470 -0.003 0.000 0.302 5 S C -1.575 172.715 174.600 -0.517 0.000 1.082 5 S CA -0.786 57.216 58.200 -0.331 0.000 1.009 5 S CB 1.386 64.516 63.200 -0.116 0.000 1.069 5 S HN 0.606 nan 8.310 nan 0.000 0.500 6 W N 0.140 121.494 121.300 0.090 0.000 2.844 6 W HA 0.469 5.127 4.660 -0.004 0.000 0.340 6 W C 1.217 177.765 176.519 0.047 0.000 1.093 6 W CA -0.574 56.809 57.345 0.063 0.000 1.212 6 W CB 2.056 31.536 29.460 0.034 0.000 1.422 6 W HN 0.857 nan 8.180 nan 0.000 0.515 7 T N -2.331 112.401 114.554 0.297 0.000 3.067 7 T HA 0.309 4.657 4.350 -0.003 0.000 0.257 7 T C 1.445 176.230 174.700 0.140 0.000 1.105 7 T CA 0.929 63.133 62.100 0.172 0.000 1.104 7 T CB 0.017 68.964 68.868 0.132 0.000 0.925 7 T HN 1.262 nan 8.240 nan 0.000 0.498 8 G N 1.273 110.165 108.800 0.154 0.000 2.238 8 G HA2 0.006 3.963 3.960 -0.003 0.000 0.217 8 G HA3 0.006 3.963 3.960 -0.003 0.000 0.217 8 G C 0.388 175.312 174.900 0.040 0.000 0.996 8 G CA -0.145 44.998 45.100 0.072 0.000 0.632 8 G HN 1.109 nan 8.290 nan 0.000 0.503 9 A N 1.003 123.862 122.820 0.064 0.000 2.483 9 A HA 0.615 4.933 4.320 -0.003 0.000 0.238 9 A C 0.480 178.070 177.584 0.010 0.000 1.070 9 A CA 0.322 52.383 52.037 0.040 0.000 0.770 9 A CB 0.295 19.329 19.000 0.057 0.000 1.008 9 A HN 0.817 nan 8.150 nan 0.000 0.497 10 L N 1.578 122.795 121.223 -0.011 0.000 2.421 10 L HA 0.306 4.644 4.340 -0.003 0.000 0.263 10 L C 0.384 177.237 176.870 -0.028 0.000 1.122 10 L CA -0.221 54.594 54.840 -0.042 0.000 0.804 10 L CB 1.123 43.161 42.059 -0.035 0.000 1.150 10 L HN 0.415 nan 8.230 nan 0.000 0.457 11 V N 1.402 121.283 119.914 -0.055 0.000 2.439 11 V HA 0.296 4.414 4.120 -0.003 0.000 0.271 11 V C 0.491 176.578 176.094 -0.011 0.000 1.040 11 V CA -0.449 61.835 62.300 -0.027 0.000 1.002 11 V CB 0.386 32.181 31.823 -0.046 0.000 1.000 11 V HN 0.953 nan 8.190 nan 0.000 0.477 12 T N 4.939 119.496 114.554 0.005 0.000 2.925 12 T HA 0.654 5.002 4.350 -0.003 0.000 0.285 12 T C -2.617 172.097 174.700 0.023 0.000 1.021 12 T CA -2.214 59.892 62.100 0.010 0.000 1.042 12 T CB 2.110 70.983 68.868 0.008 0.000 1.037 12 T HN 0.447 nan 8.240 nan 0.000 0.481 13 P HA 0.265 nan 4.420 nan 0.000 0.276 13 P C 0.674 177.994 177.300 0.034 0.000 1.244 13 P CA -0.745 62.376 63.100 0.035 0.000 0.801 13 P CB 0.629 32.350 31.700 0.035 0.000 1.006 14 C N -0.558 118.768 119.300 0.042 0.000 3.183 14 C HA 0.819 5.277 4.460 -0.003 0.000 0.285 14 C C 0.569 175.579 174.990 0.033 0.000 1.313 14 C CA 0.003 59.044 59.018 0.037 0.000 1.711 14 C CB -1.023 26.746 27.740 0.049 0.000 2.135 14 C HN 0.697 nan 8.230 nan 0.000 0.651 15 A N 0.277 123.119 122.820 0.036 0.000 2.536 15 A HA 0.797 5.115 4.320 -0.003 0.000 0.293 15 A C -0.403 177.206 177.584 0.042 0.000 1.119 15 A CA 0.027 52.085 52.037 0.036 0.000 0.654 15 A CB -0.267 18.755 19.000 0.036 0.000 1.291 15 A HN 1.513 nan 8.150 nan 0.000 0.439 16 A N 0.149 122.996 122.820 0.045 0.000 2.546 16 A HA 0.480 4.798 4.320 -0.003 0.000 0.243 16 A C -0.007 177.619 177.584 0.071 0.000 1.063 16 A CA 0.614 52.683 52.037 0.054 0.000 0.757 16 A CB -0.376 18.655 19.000 0.053 0.000 0.991 16 A HN 0.566 nan 8.150 nan 0.000 0.503 17 E N 2.027 122.274 120.200 0.078 0.000 2.155 17 E HA 0.253 4.601 4.350 -0.003 0.000 0.264 17 E C -0.904 175.776 176.600 0.133 0.000 0.886 17 E CA -0.629 55.831 56.400 0.100 0.000 0.752 17 E CB 1.283 31.030 29.700 0.080 0.000 1.133 17 E HN 0.636 nan 8.360 nan 0.000 0.414 18 E N 2.567 122.886 120.200 0.200 0.000 2.227 18 E HA 0.072 4.420 4.350 -0.003 0.000 0.282 18 E C 0.297 177.109 176.600 0.352 0.000 1.015 18 E CA -0.090 56.467 56.400 0.261 0.000 0.823 18 E CB 1.559 31.436 29.700 0.295 0.000 1.081 18 E HN 0.546 nan 8.360 nan 0.000 0.396 19 Q N 1.283 121.258 119.800 0.292 0.000 2.339 19 Q HA 0.064 4.402 4.340 -0.003 0.000 0.205 19 Q C 0.104 176.366 176.000 0.437 0.000 0.925 19 Q CA 0.853 56.837 55.803 0.301 0.000 0.898 19 Q CB 0.564 29.422 28.738 0.199 0.000 1.013 19 Q HN 0.264 nan 8.270 nan 0.000 0.504 20 K N 0.016 120.661 120.400 0.408 0.000 2.378 20 K HA 0.442 4.760 4.320 -0.003 0.000 0.244 20 K C -0.811 175.845 176.600 0.094 0.000 1.039 20 K CA -0.789 55.706 56.287 0.346 0.000 0.863 20 K CB 1.722 34.339 32.500 0.195 0.000 1.326 20 K HN -0.098 nan 8.250 nan 0.000 0.460 21 L N 2.121 123.340 121.223 -0.008 0.000 2.473 21 L HA 0.166 4.504 4.340 -0.003 0.000 0.268 21 L C -2.046 174.714 176.870 -0.184 0.000 1.215 21 L CA -1.640 53.029 54.840 -0.285 0.000 0.823 21 L CB -0.136 41.830 42.059 -0.155 0.000 1.099 21 L HN 0.311 nan 8.230 nan 0.000 0.483 22 P HA 0.078 nan 4.420 nan 0.000 0.269 22 P C 0.742 178.019 177.300 -0.040 0.000 1.209 22 P CA -0.047 62.981 63.100 -0.121 0.000 0.776 22 P CB 0.598 32.218 31.700 -0.133 0.000 0.876 23 I N 1.545 122.108 120.570 -0.012 0.000 2.286 23 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 23 I C 2.060 178.188 176.117 0.018 0.000 1.115 23 I CA 1.423 62.732 61.300 0.015 0.000 1.392 23 I CB -0.544 37.464 38.000 0.013 0.000 1.065 23 I HN 0.506 nan 8.210 nan 0.000 0.418 24 N N 2.297 120.998 118.700 0.002 0.000 2.512 24 N HA -0.071 4.667 4.740 -0.003 0.000 0.183 24 N C 0.943 176.460 175.510 0.012 0.000 1.073 24 N CA 0.701 53.754 53.050 0.004 0.000 0.911 24 N CB -0.034 38.449 38.487 -0.007 0.000 0.964 24 N HN 0.201 nan 8.380 nan 0.000 0.447 25 A N 1.333 124.157 122.820 0.008 0.000 2.981 25 A HA 0.299 4.617 4.320 -0.003 0.000 0.280 25 A C 1.039 178.698 177.584 0.126 0.000 1.743 25 A CA -0.397 51.648 52.037 0.014 0.000 1.430 25 A CB -0.828 18.131 19.000 -0.069 0.000 1.085 25 A HN 0.342 nan 8.150 nan 0.000 0.597 26 L N 1.161 122.450 121.223 0.111 0.000 2.607 26 L HA 0.094 4.432 4.340 -0.003 0.000 0.228 26 L C 1.447 178.411 176.870 0.156 0.000 1.123 26 L CA 0.093 55.012 54.840 0.132 0.000 0.890 26 L CB 0.213 42.303 42.059 0.052 0.000 1.103 26 L HN 0.606 nan 8.230 nan 0.000 0.468 27 S N 0.504 116.296 115.700 0.154 0.000 2.531 27 S HA 0.108 4.576 4.470 -0.003 0.000 0.279 27 S C 0.783 175.501 174.600 0.197 0.000 1.305 27 S CA -0.413 57.859 58.200 0.119 0.000 1.058 27 S CB 0.371 63.614 63.200 0.070 0.000 0.899 27 S HN 0.236 nan 8.310 nan 0.000 0.493 28 N N 2.495 121.271 118.700 0.127 0.000 2.321 28 N HA 0.090 4.828 4.740 -0.003 0.000 0.242 28 N C 1.206 176.749 175.510 0.055 0.000 1.141 28 N CA 0.224 53.353 53.050 0.131 0.000 0.864 28 N CB 0.562 39.080 38.487 0.052 0.000 1.100 28 N HN 0.681 nan 8.380 nan 0.000 0.510 29 S N -0.756 114.975 115.700 0.052 0.000 2.453 29 S HA -0.025 4.443 4.470 -0.003 0.000 0.231 29 S C 1.543 176.179 174.600 0.060 0.000 1.005 29 S CA 0.477 58.690 58.200 0.022 0.000 0.949 29 S CB 0.091 63.338 63.200 0.077 0.000 0.774 29 S HN 0.223 nan 8.310 nan 0.000 0.510 30 L N 0.384 121.630 121.223 0.039 0.000 2.488 30 L HA 0.567 4.905 4.340 -0.003 0.000 0.186 30 L C -0.267 176.671 176.870 0.113 0.000 1.124 30 L CA 0.676 55.532 54.840 0.026 0.000 0.838 30 L CB 0.014 41.827 42.059 -0.411 0.000 1.107 30 L HN 0.566 nan 8.230 nan 0.000 0.494 31 L N -3.907 117.354 121.223 0.064 0.000 2.424 31 L HA 0.575 4.913 4.340 -0.003 0.000 0.258 31 L C 0.382 177.365 176.870 0.189 0.000 0.995 31 L CA -0.476 54.415 54.840 0.085 0.000 0.821 31 L CB 1.736 43.826 42.059 0.052 0.000 1.383 31 L HN -0.044 nan 8.230 nan 0.000 0.410 32 R N -1.095 119.461 120.500 0.092 0.000 2.206 32 R HA 0.212 4.550 4.340 -0.003 0.000 0.198 32 R C 0.001 176.442 176.300 0.236 0.000 0.986 32 R CA 0.372 56.534 56.100 0.104 0.000 1.029 32 R CB -0.030 30.272 30.300 0.004 0.000 0.966 32 R HN 0.720 nan 8.270 nan 0.000 0.487 33 H N 0.621 119.793 119.070 0.170 0.000 2.768 33 H HA 0.115 4.669 4.556 -0.004 0.000 0.219 33 H C 0.599 176.064 175.328 0.229 0.000 1.898 33 H CA -0.327 55.805 56.048 0.139 0.000 1.313 33 H CB -0.022 29.800 29.762 0.101 0.000 1.701 33 H HN 0.332 nan 8.280 nan 0.000 0.534 34 H N 0.741 119.912 119.070 0.168 0.000 2.387 34 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 34 H C 1.392 176.806 175.328 0.143 0.000 1.099 34 H CA 0.845 56.971 56.048 0.130 0.000 1.315 34 H CB 0.284 30.098 29.762 0.086 0.000 1.380 34 H HN 0.644 nan 8.280 nan 0.000 0.513 35 N N 0.432 119.282 118.700 0.249 0.000 2.453 35 N HA -0.085 4.653 4.740 -0.003 0.000 0.183 35 N C 1.410 177.030 175.510 0.184 0.000 1.041 35 N CA 0.364 53.520 53.050 0.177 0.000 0.900 35 N CB 0.065 38.612 38.487 0.100 0.000 0.961 35 N HN 0.355 nan 8.380 nan 0.000 0.443 36 M N 0.484 120.209 119.600 0.209 0.000 2.492 36 M HA 0.030 4.508 4.480 -0.003 0.000 0.262 36 M C -0.027 176.452 176.300 0.298 0.000 1.090 36 M CA 0.449 55.881 55.300 0.221 0.000 1.110 36 M CB 0.475 33.201 32.600 0.210 0.000 1.407 36 M HN -0.135 nan 8.290 nan 0.000 0.470 37 V N 1.428 121.516 119.914 0.289 0.000 2.498 37 V HA 0.215 4.333 4.120 -0.003 0.000 0.279 37 V C -0.646 175.687 176.094 0.398 0.000 1.048 37 V CA -0.525 61.948 62.300 0.288 0.000 0.967 37 V CB -0.032 31.944 31.823 0.255 0.000 0.988 37 V HN 0.318 nan 8.190 nan 0.000 0.473 38 Y N 2.015 122.429 120.300 0.189 0.000 2.597 38 Y HA 0.785 5.333 4.550 -0.004 0.000 0.340 38 Y C -0.541 175.342 175.900 -0.028 0.000 1.097 38 Y CA -1.204 56.995 58.100 0.165 0.000 1.037 38 Y CB 1.754 40.294 38.460 0.135 0.000 1.305 38 Y HN 0.429 nan 8.280 nan 0.000 0.463 39 S N 1.433 117.089 115.700 -0.074 0.000 2.472 39 S HA 0.568 5.036 4.470 -0.003 0.000 0.303 39 S C -0.422 174.227 174.600 0.082 0.000 1.099 39 S CA -0.196 57.815 58.200 -0.315 0.000 1.077 39 S CB 0.607 63.459 63.200 -0.580 0.000 1.031 39 S HN 1.102 nan 8.310 nan 0.000 0.487 40 T N 1.883 116.483 114.554 0.076 0.000 2.900 40 T HA 0.523 4.871 4.350 -0.003 0.000 0.307 40 T C 0.418 175.168 174.700 0.083 0.000 1.065 40 T CA -0.148 62.052 62.100 0.168 0.000 1.105 40 T CB 0.669 69.645 68.868 0.181 0.000 0.979 40 T HN 0.841 nan 8.240 nan 0.000 0.544 41 T N -2.177 112.430 114.554 0.089 0.000 2.812 41 T HA 0.482 4.830 4.350 -0.003 0.000 0.294 41 T C 1.339 176.067 174.700 0.046 0.000 1.159 41 T CA -0.244 61.894 62.100 0.064 0.000 1.008 41 T CB 1.191 70.102 68.868 0.073 0.000 1.289 41 T HN 0.788 nan 8.240 nan 0.000 0.514 42 S N -0.042 115.680 115.700 0.036 0.000 2.469 42 S HA -0.115 4.353 4.470 -0.003 0.000 0.238 42 S C 1.764 176.367 174.600 0.004 0.000 0.998 42 S CA 0.471 58.681 58.200 0.018 0.000 0.957 42 S CB -0.704 62.507 63.200 0.018 0.000 0.764 42 S HN 0.722 nan 8.310 nan 0.000 0.514 43 R N 1.543 122.051 120.500 0.014 0.000 2.159 43 R HA -0.037 4.301 4.340 -0.003 0.000 0.237 43 R C 2.127 178.421 176.300 -0.010 0.000 1.131 43 R CA 1.489 57.591 56.100 0.004 0.000 0.982 43 R CB -0.414 29.895 30.300 0.015 0.000 0.868 43 R HN 0.726 nan 8.270 nan 0.000 0.453 44 S N -0.904 114.794 115.700 -0.004 0.000 2.557 44 S HA 0.247 4.715 4.470 -0.003 0.000 0.223 44 S C 1.719 176.296 174.600 -0.038 0.000 0.969 44 S CA 0.128 58.319 58.200 -0.016 0.000 0.927 44 S CB 0.921 64.124 63.200 0.004 0.000 0.806 44 S HN 0.265 nan 8.310 nan 0.000 0.489 45 A N 1.133 123.924 122.820 -0.049 0.000 1.940 45 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 45 A C 2.282 179.775 177.584 -0.151 0.000 1.176 45 A CA 1.565 53.552 52.037 -0.084 0.000 0.631 45 A CB -1.538 17.412 19.000 -0.084 0.000 0.814 45 A HN 0.712 nan 8.150 nan 0.000 0.446 46 C N -0.877 118.330 119.300 -0.154 0.000 2.413 46 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 46 C C 2.847 177.739 174.990 -0.163 0.000 1.265 46 C CA 1.176 60.074 59.018 -0.201 0.000 1.752 46 C CB -1.442 26.206 27.740 -0.154 0.000 1.998 46 C HN 0.660 nan 8.230 nan 0.000 0.489 47 Q N 0.165 119.904 119.800 -0.101 0.000 2.050 47 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 47 Q C 2.443 178.409 176.000 -0.058 0.000 0.980 47 Q CA 1.568 57.331 55.803 -0.067 0.000 0.840 47 Q CB -0.268 28.443 28.738 -0.045 0.000 0.898 47 Q HN 0.523 nan 8.270 nan 0.000 0.424 48 R N 1.016 121.479 120.500 -0.063 0.000 2.075 48 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 48 R C 2.003 178.265 176.300 -0.063 0.000 1.126 48 R CA 1.619 57.698 56.100 -0.036 0.000 0.963 48 R CB -0.166 30.121 30.300 -0.022 0.000 0.858 48 R HN 0.274 nan 8.270 nan 0.000 0.435 49 Q N -0.009 119.675 119.800 -0.192 0.000 2.096 49 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 49 Q C 1.978 177.900 176.000 -0.131 0.000 0.982 49 Q CA 1.955 57.558 55.803 -0.333 0.000 0.850 49 Q CB -0.186 28.040 28.738 -0.854 0.000 0.901 49 Q HN 0.290 nan 8.270 nan 0.000 0.422 50 K N 1.189 121.525 120.400 -0.106 0.000 2.009 50 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 50 K C 2.106 178.777 176.600 0.118 0.000 1.049 50 K CA 1.461 57.756 56.287 0.013 0.000 0.929 50 K CB -0.034 32.461 32.500 -0.008 0.000 0.714 50 K HN -0.032 nan 8.250 nan 0.000 0.440 51 K N 0.624 121.085 120.400 0.103 0.000 2.097 51 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 51 K C 1.739 178.528 176.600 0.315 0.000 1.049 51 K CA 1.545 57.933 56.287 0.169 0.000 0.933 51 K CB 0.072 32.642 32.500 0.116 0.000 0.717 51 K HN 0.233 nan 8.250 nan 0.000 0.442 52 V N -1.308 118.768 119.914 0.270 0.000 3.623 52 V HA 0.096 4.214 4.120 -0.003 0.000 0.271 52 V C 0.223 176.460 176.094 0.237 0.000 1.248 52 V CA 0.231 62.720 62.300 0.316 0.000 1.156 52 V CB 0.067 32.035 31.823 0.242 0.000 0.870 52 V HN 0.000 nan 8.190 nan 0.000 0.453 53 T N 4.247 118.994 114.554 0.321 0.000 2.753 53 T HA 0.721 5.069 4.350 -0.003 0.000 0.297 53 T C -0.751 174.116 174.700 0.279 0.000 0.981 53 T CA -0.034 62.242 62.100 0.292 0.000 0.956 53 T CB 0.244 69.407 68.868 0.491 0.000 0.936 53 T HN 0.642 nan 8.240 nan 0.000 0.463 54 F N -0.084 119.970 119.950 0.173 0.000 2.773 54 F HA 0.633 5.158 4.527 -0.003 0.000 0.314 54 F C -1.110 174.727 175.800 0.061 0.000 1.160 54 F CA -1.613 56.449 58.000 0.103 0.000 0.920 54 F CB 0.750 39.801 39.000 0.086 0.000 1.323 54 F HN 0.208 nan 8.300 nan 0.000 0.457 55 D N 0.809 121.404 120.400 0.325 0.000 2.302 55 D HA 0.444 5.082 4.640 -0.003 0.000 0.248 55 D C -0.908 175.541 176.300 0.248 0.000 1.094 55 D CA -0.020 54.089 54.000 0.183 0.000 0.897 55 D CB 0.945 41.819 40.800 0.122 0.000 1.200 55 D HN 0.568 nan 8.370 nan 0.000 0.429 56 R N 1.926 122.503 120.500 0.128 0.000 2.387 56 R HA 0.514 4.852 4.340 -0.003 0.000 0.314 56 R C -1.008 175.324 176.300 0.052 0.000 0.958 56 R CA -0.831 55.338 56.100 0.116 0.000 0.846 56 R CB 1.043 31.381 30.300 0.064 0.000 1.147 56 R HN 0.399 nan 8.270 nan 0.000 0.447 57 L N -0.500 120.749 121.223 0.044 0.000 2.313 57 L HA 0.635 4.973 4.340 -0.003 0.000 0.283 57 L C -0.497 176.374 176.870 0.002 0.000 1.013 57 L CA -0.408 54.441 54.840 0.013 0.000 0.816 57 L CB 1.832 43.896 42.059 0.009 0.000 1.236 57 L HN 0.540 nan 8.230 nan 0.000 0.419 58 Q N 2.794 122.586 119.800 -0.014 0.000 2.321 58 Q HA 0.739 5.077 4.340 -0.003 0.000 0.270 58 Q C -1.905 174.074 176.000 -0.035 0.000 1.032 58 Q CA -0.728 55.060 55.803 -0.024 0.000 0.784 58 Q CB 2.590 31.299 28.738 -0.048 0.000 1.264 58 Q HN 0.738 nan 8.270 nan 0.000 0.448 59 V N 5.809 125.711 119.914 -0.019 0.000 2.409 59 V HA 0.394 4.512 4.120 -0.003 0.000 0.290 59 V C -0.380 175.731 176.094 0.028 0.000 1.017 59 V CA -0.593 61.697 62.300 -0.017 0.000 0.841 59 V CB 1.315 33.126 31.823 -0.020 0.000 1.003 59 V HN 0.761 nan 8.190 nan 0.000 0.426 60 L N 4.876 126.073 121.223 -0.043 0.000 2.379 60 L HA 0.728 5.066 4.340 -0.003 0.000 0.269 60 L C -0.054 176.848 176.870 0.054 0.000 1.084 60 L CA -0.383 54.410 54.840 -0.079 0.000 0.802 60 L CB 1.460 43.287 42.059 -0.386 0.000 1.175 60 L HN 0.747 nan 8.230 nan 0.000 0.448 61 D N -0.992 119.507 120.400 0.165 0.000 2.714 61 D HA 0.180 4.818 4.640 -0.003 0.000 0.278 61 D C 0.564 176.936 176.300 0.120 0.000 1.102 61 D CA -0.168 53.913 54.000 0.135 0.000 1.108 61 D CB 1.066 41.969 40.800 0.171 0.000 1.444 61 D HN 0.416 nan 8.370 nan 0.000 0.568 62 S N -0.985 114.727 115.700 0.020 0.000 2.402 62 S HA -0.210 4.258 4.470 -0.003 0.000 0.229 62 S C 1.577 176.169 174.600 -0.013 0.000 1.021 62 S CA 0.920 59.101 58.200 -0.032 0.000 0.974 62 S CB -0.841 62.288 63.200 -0.119 0.000 0.800 62 S HN 0.504 nan 8.310 nan 0.000 0.484 63 H N 0.139 119.268 119.070 0.098 0.000 2.321 63 H HA -0.064 4.490 4.556 -0.004 0.000 0.300 63 H C 1.965 177.313 175.328 0.033 0.000 1.087 63 H CA 1.786 57.880 56.048 0.077 0.000 1.319 63 H CB -0.906 28.928 29.762 0.120 0.000 1.379 63 H HN 0.634 nan 8.280 nan 0.000 0.501 64 Y N 2.160 122.488 120.300 0.047 0.000 2.097 64 Y HA -0.265 4.282 4.550 -0.004 0.000 0.282 64 Y C 2.510 178.346 175.900 -0.106 0.000 1.152 64 Y CA 1.719 59.709 58.100 -0.183 0.000 1.136 64 Y CB -0.063 38.157 38.460 -0.401 0.000 0.975 64 Y HN 0.065 nan 8.280 nan 0.000 0.498 65 Q N 0.285 120.159 119.800 0.124 0.000 2.124 65 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 65 Q C 1.846 177.818 176.000 -0.047 0.000 0.977 65 Q CA 1.670 57.503 55.803 0.051 0.000 0.850 65 Q CB -0.548 28.244 28.738 0.089 0.000 0.901 65 Q HN 0.587 nan 8.270 nan 0.000 0.429 66 D N 0.051 120.437 120.400 -0.022 0.000 2.104 66 D HA -0.113 4.525 4.640 -0.003 0.000 0.194 66 D C 2.088 178.353 176.300 -0.059 0.000 0.994 66 D CA 0.928 54.916 54.000 -0.019 0.000 0.830 66 D CB -0.103 40.715 40.800 0.031 0.000 0.959 66 D HN 0.043 nan 8.370 nan 0.000 0.452 67 V N 0.989 120.834 119.914 -0.115 0.000 2.358 67 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 67 V C 2.451 178.434 176.094 -0.186 0.000 1.047 67 V CA 0.919 63.123 62.300 -0.160 0.000 1.035 67 V CB -0.424 31.249 31.823 -0.250 0.000 0.658 67 V HN 0.136 nan 8.190 nan 0.000 0.452 68 L N 0.284 121.326 121.223 -0.301 0.000 2.079 68 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 68 L C 2.353 179.155 176.870 -0.114 0.000 1.081 68 L CA 1.955 56.642 54.840 -0.255 0.000 0.752 68 L CB -0.749 41.123 42.059 -0.311 0.000 0.896 68 L HN 0.242 nan 8.230 nan 0.000 0.433 69 K N -0.638 119.713 120.400 -0.082 0.000 2.097 69 K HA -0.164 4.154 4.320 -0.003 0.000 0.205 69 K C 1.936 178.521 176.600 -0.025 0.000 1.050 69 K CA 1.603 57.866 56.287 -0.040 0.000 0.938 69 K CB -0.134 32.350 32.500 -0.026 0.000 0.718 69 K HN 0.474 nan 8.250 nan 0.000 0.442 70 E N 0.403 120.589 120.200 -0.023 0.000 2.058 70 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 70 E C 2.054 178.660 176.600 0.010 0.000 0.997 70 E CA 1.351 57.753 56.400 0.003 0.000 0.801 70 E CB -0.060 29.651 29.700 0.020 0.000 0.746 70 E HN 0.027 nan 8.360 nan 0.000 0.450 71 V N 1.566 121.485 119.914 0.008 0.000 2.295 71 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 71 V C 2.136 178.222 176.094 -0.012 0.000 1.049 71 V CA 1.799 64.105 62.300 0.011 0.000 1.024 71 V CB -0.375 31.459 31.823 0.019 0.000 0.648 71 V HN 0.200 nan 8.190 nan 0.000 0.447 72 K N 0.080 120.467 120.400 -0.022 0.000 2.097 72 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 72 K C 2.319 178.914 176.600 -0.009 0.000 1.049 72 K CA 1.391 57.667 56.287 -0.018 0.000 0.933 72 K CB -0.413 32.074 32.500 -0.022 0.000 0.717 72 K HN 0.474 nan 8.250 nan 0.000 0.442 73 A N 1.612 124.428 122.820 -0.007 0.000 1.883 73 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 73 A C 2.375 179.957 177.584 -0.003 0.000 1.186 73 A CA 1.992 54.027 52.037 -0.003 0.000 0.624 73 A CB -0.697 18.303 19.000 -0.000 0.000 0.822 73 A HN 0.344 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.357 122.820 -0.005 0.000 1.969 74 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 74 A C 2.412 179.986 177.584 -0.017 0.000 1.169 74 A CA 1.753 53.782 52.037 -0.012 0.000 0.635 74 A CB -0.802 18.187 19.000 -0.018 0.000 0.810 74 A HN 1.031 nan 8.150 nan 0.000 0.445 75 A N 0.406 123.218 122.820 -0.014 0.000 2.015 75 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 75 A C 2.387 179.972 177.584 0.002 0.000 1.163 75 A CA 1.890 53.923 52.037 -0.007 0.000 0.646 75 A CB -0.898 18.104 19.000 0.004 0.000 0.806 75 A HN 1.031 nan 8.150 nan 0.000 0.448 76 S N -0.058 115.643 115.700 0.002 0.000 2.465 76 S HA -0.143 4.325 4.470 -0.003 0.000 0.241 76 S C 1.414 176.017 174.600 0.004 0.000 1.000 76 S CA 1.558 59.761 58.200 0.006 0.000 0.964 76 S CB -0.346 62.857 63.200 0.005 0.000 0.763 76 S HN 0.630 nan 8.310 nan 0.000 0.512 77 K N 0.550 120.950 120.400 -0.001 0.000 2.374 77 K HA 0.298 4.616 4.320 -0.003 0.000 0.196 77 K C -0.478 176.119 176.600 -0.004 0.000 1.023 77 K CA -0.114 56.172 56.287 -0.002 0.000 1.103 77 K CB 0.676 33.173 32.500 -0.005 0.000 0.848 77 K HN 0.226 nan 8.250 nan 0.000 0.528 78 V N 2.344 122.255 119.914 -0.004 0.000 2.498 78 V HA 0.132 4.250 4.120 -0.003 0.000 0.279 78 V C -0.036 176.060 176.094 0.003 0.000 1.048 78 V CA -0.537 61.759 62.300 -0.007 0.000 0.967 78 V CB 1.199 33.015 31.823 -0.012 0.000 0.988 78 V HN 0.075 nan 8.190 nan 0.000 0.473 79 K N 3.633 124.034 120.400 0.002 0.000 2.274 79 K HA 0.787 5.105 4.320 -0.003 0.000 0.262 79 K C -0.762 175.842 176.600 0.008 0.000 0.961 79 K CA -0.435 55.858 56.287 0.009 0.000 0.833 79 K CB 1.628 34.134 32.500 0.009 0.000 1.102 79 K HN 0.824 nan 8.250 nan 0.000 0.436 80 A N 3.939 126.768 122.820 0.015 0.000 2.414 80 A HA 0.531 4.849 4.320 -0.003 0.000 0.306 80 A C -1.276 176.325 177.584 0.029 0.000 1.054 80 A CA -1.000 51.046 52.037 0.016 0.000 0.724 80 A CB 1.145 20.149 19.000 0.008 0.000 1.267 80 A HN 0.811 nan 8.150 nan 0.000 0.418 81 N N 0.817 119.537 118.700 0.033 0.000 2.430 81 N HA 0.483 5.221 4.740 -0.003 0.000 0.298 81 N C -0.620 174.918 175.510 0.046 0.000 1.130 81 N CA -0.469 52.603 53.050 0.036 0.000 0.894 81 N CB 1.506 40.010 38.487 0.027 0.000 1.209 81 N HN 0.613 nan 8.380 nan 0.000 0.503 82 L N 1.295 122.542 121.223 0.040 0.000 2.461 82 L HA 0.102 4.440 4.340 -0.003 0.000 0.272 82 L C 0.116 176.977 176.870 -0.015 0.000 1.197 82 L CA -0.346 54.507 54.840 0.022 0.000 0.836 82 L CB 0.259 42.320 42.059 0.005 0.000 1.105 82 L HN 0.223 nan 8.230 nan 0.000 0.477 83 L N 1.537 122.734 121.223 -0.044 0.000 2.379 83 L HA 0.284 4.622 4.340 -0.003 0.000 0.269 83 L C 0.441 177.215 176.870 -0.161 0.000 1.084 83 L CA 0.301 55.095 54.840 -0.076 0.000 0.802 83 L CB 1.628 43.648 42.059 -0.066 0.000 1.175 83 L HN 0.728 nan 8.230 nan 0.000 0.448 84 S N 0.901 116.518 115.700 -0.138 0.000 2.603 84 S HA 0.230 4.698 4.470 -0.003 0.000 0.268 84 S C 1.295 175.788 174.600 -0.177 0.000 1.317 84 S CA -0.694 57.406 58.200 -0.166 0.000 1.012 84 S CB 0.920 64.050 63.200 -0.116 0.000 0.926 84 S HN 0.337 nan 8.310 nan 0.000 0.539 85 V N 1.532 121.330 119.914 -0.194 0.000 2.282 85 V HA -0.224 3.894 4.120 -0.003 0.000 0.249 85 V C 2.793 178.853 176.094 -0.058 0.000 1.057 85 V CA 2.524 64.734 62.300 -0.149 0.000 1.032 85 V CB -1.258 30.485 31.823 -0.134 0.000 0.645 85 V HN 1.067 nan 8.190 nan 0.000 0.447 86 E N -0.066 120.120 120.200 -0.023 0.000 2.058 86 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 86 E C 2.212 178.849 176.600 0.061 0.000 0.997 86 E CA 1.777 58.224 56.400 0.078 0.000 0.801 86 E CB -0.123 29.541 29.700 -0.060 0.000 0.746 86 E HN 0.720 nan 8.360 nan 0.000 0.450 87 E N -0.004 120.175 120.200 -0.035 0.000 2.051 87 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 87 E C 2.047 178.578 176.600 -0.115 0.000 0.991 87 E CA 0.954 57.311 56.400 -0.070 0.000 0.799 87 E CB -0.155 29.491 29.700 -0.092 0.000 0.748 87 E HN 0.373 nan 8.360 nan 0.000 0.449 88 A N 0.764 123.511 122.820 -0.123 0.000 1.902 88 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 88 A C 2.448 179.959 177.584 -0.122 0.000 1.181 88 A CA 1.265 53.217 52.037 -0.141 0.000 0.623 88 A CB -0.923 18.006 19.000 -0.118 0.000 0.818 88 A HN 0.379 nan 8.150 nan 0.000 0.443 89 C N 0.101 119.342 119.300 -0.098 0.000 2.401 89 C HA -0.136 4.322 4.460 -0.003 0.000 0.276 89 C C 3.393 178.280 174.990 -0.172 0.000 1.233 89 C CA 1.625 60.555 59.018 -0.148 0.000 1.753 89 C CB -1.316 26.291 27.740 -0.222 0.000 2.029 89 C HN 0.807 nan 8.230 nan 0.000 0.478 90 S N 0.360 115.996 115.700 -0.106 0.000 2.447 90 S HA -0.007 4.461 4.470 -0.003 0.000 0.233 90 S C 1.402 175.966 174.600 -0.059 0.000 1.006 90 S CA 1.151 59.310 58.200 -0.068 0.000 0.957 90 S CB -0.595 62.603 63.200 -0.003 0.000 0.773 90 S HN 0.676 nan 8.310 nan 0.000 0.507 91 L N 1.367 122.516 121.223 -0.123 0.000 2.591 91 L HA 0.179 4.517 4.340 -0.003 0.000 0.228 91 L C 0.324 177.140 176.870 -0.089 0.000 1.133 91 L CA 0.073 54.829 54.840 -0.140 0.000 0.880 91 L CB -0.361 41.498 42.059 -0.334 0.000 1.033 91 L HN 0.216 nan 8.230 nan 0.000 0.450 92 T N 1.970 116.459 114.554 -0.108 0.000 2.794 92 T HA 0.225 4.573 4.350 -0.003 0.000 0.296 92 T C -2.299 172.276 174.700 -0.208 0.000 0.949 92 T CA -1.128 60.896 62.100 -0.126 0.000 1.101 92 T CB 1.034 69.829 68.868 -0.122 0.000 0.905 92 T HN -0.115 nan 8.240 nan 0.000 0.516 93 P HA 0.192 nan 4.420 nan 0.000 0.272 93 P C -1.989 175.064 177.300 -0.412 0.000 1.223 93 P CA -1.627 61.280 63.100 -0.322 0.000 0.784 93 P CB 0.143 31.773 31.700 -0.117 0.000 0.923 94 P HA -0.120 nan 4.420 nan 0.000 0.220 94 P C 0.588 177.531 177.300 -0.595 0.000 1.148 94 P CA 1.685 64.413 63.100 -0.620 0.000 0.803 94 P CB -0.111 31.133 31.700 -0.761 0.000 0.782 95 H N -1.922 117.059 119.070 -0.147 0.000 2.487 95 H HA 0.264 4.818 4.556 -0.003 0.000 0.290 95 H C 0.383 175.648 175.328 -0.105 0.000 1.081 95 H CA -0.290 55.698 56.048 -0.100 0.000 1.116 95 H CB -0.041 29.676 29.762 -0.076 0.000 1.560 95 H HN 0.047 nan 8.280 nan 0.000 0.548 96 S N 1.278 116.937 115.700 -0.068 0.000 2.558 96 S HA 0.245 4.713 4.470 -0.003 0.000 0.288 96 S C 0.719 175.279 174.600 -0.067 0.000 1.318 96 S CA -0.524 57.626 58.200 -0.083 0.000 1.056 96 S CB 0.291 63.436 63.200 -0.092 0.000 0.853 96 S HN 0.529 nan 8.310 nan 0.000 0.505 97 A N 5.070 127.830 122.820 -0.101 0.000 2.548 97 A HA 0.183 4.501 4.320 -0.003 0.000 0.247 97 A C 0.691 178.265 177.584 -0.016 0.000 1.067 97 A CA 0.047 52.050 52.037 -0.057 0.000 0.757 97 A CB -0.115 18.831 19.000 -0.091 0.000 0.996 97 A HN 0.941 nan 8.150 nan 0.000 0.504 98 R N 2.337 122.823 120.500 -0.023 0.000 2.698 98 R HA 0.158 4.496 4.340 -0.003 0.000 0.266 98 R C 0.716 176.946 176.300 -0.116 0.000 1.026 98 R CA 0.539 56.595 56.100 -0.073 0.000 1.102 98 R CB 0.331 30.595 30.300 -0.061 0.000 0.978 98 R HN 0.803 nan 8.270 nan 0.000 0.436 99 S N 1.296 116.821 115.700 -0.291 0.000 2.585 99 S HA 0.059 4.527 4.470 -0.003 0.000 0.273 99 S C 0.763 175.184 174.600 -0.298 0.000 1.339 99 S CA -0.312 57.677 58.200 -0.351 0.000 1.028 99 S CB 0.855 63.512 63.200 -0.905 0.000 0.906 99 S HN 0.648 nan 8.310 nan 0.000 0.528 100 K N 2.136 122.348 120.400 -0.314 0.000 2.365 100 K HA 0.001 4.319 4.320 -0.003 0.000 0.199 100 K C 0.067 176.284 176.600 -0.638 0.000 1.045 100 K CA 0.995 56.986 56.287 -0.495 0.000 0.962 100 K CB -0.111 31.995 32.500 -0.655 0.000 0.759 100 K HN 0.609 nan 8.250 nan 0.000 0.469 101 F N 0.488 120.280 119.950 -0.263 0.000 2.730 101 F HA 0.242 4.767 4.527 -0.003 0.000 0.295 101 F C 1.076 176.814 175.800 -0.103 0.000 1.143 101 F CA -0.254 57.601 58.000 -0.242 0.000 1.367 101 F CB 0.607 39.286 39.000 -0.534 0.000 0.970 101 F HN 0.098 nan 8.300 nan 0.000 0.514 102 G N 0.342 109.123 108.800 -0.031 0.000 2.132 102 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.228 102 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.228 102 G C -0.358 174.641 174.900 0.165 0.000 1.000 102 G CA 0.112 45.247 45.100 0.059 0.000 0.693 102 G HN 0.533 nan 8.290 nan 0.000 0.515 103 Y N -2.392 117.920 120.300 0.020 0.000 2.625 103 Y HA 0.811 5.359 4.550 -0.003 0.000 0.338 103 Y C 0.398 176.311 175.900 0.022 0.000 1.123 103 Y CA -1.151 56.962 58.100 0.022 0.000 1.046 103 Y CB 0.688 39.169 38.460 0.034 0.000 1.299 103 Y HN 0.656 nan 8.280 nan 0.000 0.464 104 G N -0.180 108.690 108.800 0.118 0.000 3.108 104 G HA2 0.540 4.498 3.960 -0.003 0.000 0.268 104 G HA3 0.540 4.498 3.960 -0.003 0.000 0.268 104 G C 0.172 175.115 174.900 0.071 0.000 1.361 104 G CA -0.752 44.361 45.100 0.021 0.000 1.047 104 G HN 1.152 nan 8.290 nan 0.000 0.540 105 A N -0.505 122.310 122.820 -0.009 0.000 1.933 105 A HA -0.003 4.315 4.320 -0.003 0.000 0.218 105 A C 2.141 179.671 177.584 -0.090 0.000 1.175 105 A CA 2.160 54.162 52.037 -0.058 0.000 0.628 105 A CB -0.491 18.435 19.000 -0.123 0.000 0.814 105 A HN 0.569 nan 8.150 nan 0.000 0.444 106 K N -0.346 120.005 120.400 -0.081 0.000 2.063 106 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 106 K C 1.374 177.936 176.600 -0.062 0.000 1.048 106 K CA 1.798 58.032 56.287 -0.088 0.000 0.928 106 K CB -0.244 32.221 32.500 -0.058 0.000 0.713 106 K HN 0.483 nan 8.250 nan 0.000 0.442 107 D N 0.180 120.578 120.400 -0.004 0.000 2.117 107 D HA -0.142 4.496 4.640 -0.003 0.000 0.197 107 D C 2.032 178.306 176.300 -0.043 0.000 0.987 107 D CA 0.993 54.999 54.000 0.011 0.000 0.829 107 D CB -0.253 40.607 40.800 0.099 0.000 0.961 107 D HN 0.042 nan 8.370 nan 0.000 0.460 108 V N 1.437 121.340 119.914 -0.019 0.000 2.261 108 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 108 V C 2.540 178.470 176.094 -0.274 0.000 1.047 108 V CA 1.619 63.862 62.300 -0.094 0.000 1.015 108 V CB -0.392 31.426 31.823 -0.009 0.000 0.642 108 V HN 0.129 nan 8.190 nan 0.000 0.446 109 R N 0.020 120.367 120.500 -0.256 0.000 2.120 109 R HA -0.158 4.180 4.340 -0.003 0.000 0.234 109 R C 2.120 178.177 176.300 -0.405 0.000 1.123 109 R CA 1.763 57.659 56.100 -0.340 0.000 0.975 109 R CB -0.626 29.519 30.300 -0.258 0.000 0.866 109 R HN 0.746 nan 8.270 nan 0.000 0.446 110 C N -1.274 117.884 119.300 -0.237 0.000 2.625 110 C HA 0.274 4.732 4.460 -0.003 0.000 0.285 110 C C -0.224 174.783 174.990 0.029 0.000 1.279 110 C CA -0.709 58.269 59.018 -0.066 0.000 1.698 110 C CB -1.495 26.233 27.740 -0.021 0.000 1.821 110 C HN 0.603 nan 8.230 nan 0.000 0.600 111 H N -0.092 118.946 119.070 -0.053 0.000 2.756 111 H HA -0.069 4.484 4.556 -0.003 0.000 0.315 111 H C 0.737 176.028 175.328 -0.062 0.000 1.210 111 H CA 0.699 56.710 56.048 -0.062 0.000 1.150 111 H CB -1.851 27.874 29.762 -0.060 0.000 1.463 111 H HN 0.920 nan 8.280 nan 0.000 0.427 112 A N 0.517 123.334 122.820 -0.005 0.000 2.445 112 A HA 0.278 4.596 4.320 -0.003 0.000 0.242 112 A C 1.699 179.256 177.584 -0.046 0.000 1.075 112 A CA 0.281 52.309 52.037 -0.016 0.000 0.777 112 A CB 0.351 19.339 19.000 -0.020 0.000 1.013 112 A HN 0.617 nan 8.150 nan 0.000 0.493 113 R N 0.883 121.363 120.500 -0.034 0.000 2.081 113 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 113 R C 1.966 178.221 176.300 -0.074 0.000 1.131 113 R CA 2.011 58.086 56.100 -0.043 0.000 0.960 113 R CB -0.159 30.127 30.300 -0.024 0.000 0.856 113 R HN 0.844 nan 8.270 nan 0.000 0.436 114 K N -0.239 120.116 120.400 -0.076 0.000 2.097 114 K HA -0.102 4.216 4.320 -0.003 0.000 0.205 114 K C 1.872 178.302 176.600 -0.285 0.000 1.050 114 K CA 1.317 57.548 56.287 -0.093 0.000 0.938 114 K CB -0.091 32.399 32.500 -0.017 0.000 0.718 114 K HN 0.240 nan 8.250 nan 0.000 0.442 115 A N 0.580 123.139 122.820 -0.435 0.000 1.855 115 A HA -0.094 4.224 4.320 -0.003 0.000 0.215 115 A C 2.222 179.512 177.584 -0.490 0.000 1.191 115 A CA 1.519 53.007 52.037 -0.915 0.000 0.613 115 A CB -0.733 17.943 19.000 -0.540 0.000 0.829 115 A HN 0.149 nan 8.150 nan 0.000 0.442 116 V N 0.137 119.905 119.914 -0.243 0.000 2.392 116 V HA -0.247 3.871 4.120 -0.003 0.000 0.249 116 V C 2.739 178.764 176.094 -0.115 0.000 1.059 116 V CA 2.501 64.718 62.300 -0.138 0.000 1.051 116 V CB -1.246 30.532 31.823 -0.073 0.000 0.658 116 V HN 0.635 nan 8.190 nan 0.000 0.455 117 T N -1.553 112.938 114.554 -0.105 0.000 2.777 117 T HA -0.216 4.132 4.350 -0.003 0.000 0.266 117 T C 1.845 176.528 174.700 -0.029 0.000 1.040 117 T CA 1.646 63.714 62.100 -0.054 0.000 1.141 117 T CB -0.397 68.452 68.868 -0.031 0.000 0.868 117 T HN 0.642 nan 8.240 nan 0.000 0.444 118 H N 0.620 119.594 119.070 -0.160 0.000 2.357 118 H HA 0.022 4.576 4.556 -0.003 0.000 0.301 118 H C 2.259 177.549 175.328 -0.064 0.000 1.082 118 H CA 1.175 57.159 56.048 -0.107 0.000 1.342 118 H CB -0.177 29.566 29.762 -0.032 0.000 1.389 118 H HN 0.308 nan 8.280 nan 0.000 0.511 119 I N 1.135 121.611 120.570 -0.157 0.000 2.179 119 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 119 I C 2.347 178.414 176.117 -0.084 0.000 1.088 119 I CA 1.037 62.260 61.300 -0.128 0.000 1.357 119 I CB -0.345 37.614 38.000 -0.069 0.000 1.051 119 I HN 0.304 nan 8.210 nan 0.000 0.409 120 N N 0.634 119.296 118.700 -0.064 0.000 2.104 120 N HA -0.182 4.556 4.740 -0.003 0.000 0.190 120 N C 2.073 177.593 175.510 0.018 0.000 1.024 120 N CA 1.994 55.042 53.050 -0.004 0.000 0.853 120 N CB -0.403 38.072 38.487 -0.019 0.000 1.008 120 N HN 0.451 nan 8.380 nan 0.000 0.424 121 S N 0.167 115.828 115.700 -0.064 0.000 2.383 121 S HA -0.036 4.432 4.470 -0.003 0.000 0.227 121 S C 2.227 176.756 174.600 -0.118 0.000 1.026 121 S CA 0.872 59.024 58.200 -0.079 0.000 0.981 121 S CB -0.670 62.480 63.200 -0.084 0.000 0.818 121 S HN 0.032 nan 8.310 nan 0.000 0.472 122 V N 0.872 120.659 119.914 -0.212 0.000 2.358 122 V HA -0.121 3.997 4.120 -0.003 0.000 0.246 122 V C 2.227 178.311 176.094 -0.018 0.000 1.047 122 V CA 1.754 63.951 62.300 -0.172 0.000 1.035 122 V CB -1.030 30.645 31.823 -0.246 0.000 0.658 122 V HN 0.701 nan 8.190 nan 0.000 0.452 123 W N 1.245 122.468 121.300 -0.127 0.000 2.335 123 W HA -0.252 4.406 4.660 -0.004 0.000 0.311 123 W C 2.529 179.008 176.519 -0.066 0.000 1.213 123 W CA 2.322 59.620 57.345 -0.079 0.000 1.274 123 W CB -0.125 29.296 29.460 -0.064 0.000 1.148 123 W HN 0.225 nan 8.180 nan 0.000 0.498 124 K N 0.436 120.861 120.400 0.043 0.000 2.063 124 K HA -0.275 4.043 4.320 -0.003 0.000 0.208 124 K C 1.754 178.276 176.600 -0.130 0.000 1.048 124 K CA 2.290 58.549 56.287 -0.047 0.000 0.928 124 K CB -0.594 31.912 32.500 0.011 0.000 0.713 124 K HN 0.023 nan 8.250 nan 0.000 0.442 125 D N 0.116 120.448 120.400 -0.113 0.000 2.178 125 D HA -0.139 4.499 4.640 -0.003 0.000 0.201 125 D C 1.879 178.081 176.300 -0.163 0.000 0.980 125 D CA 0.873 54.803 54.000 -0.116 0.000 0.842 125 D CB 0.085 40.828 40.800 -0.095 0.000 0.948 125 D HN 0.195 nan 8.370 nan 0.000 0.472 126 L N -0.064 121.017 121.223 -0.235 0.000 2.083 126 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 126 L C 2.364 179.031 176.870 -0.338 0.000 1.083 126 L CA 0.679 55.337 54.840 -0.304 0.000 0.752 126 L CB -0.351 41.453 42.059 -0.425 0.000 0.899 126 L HN 0.234 nan 8.230 nan 0.000 0.433 127 L N -0.896 120.087 121.223 -0.399 0.000 2.291 127 L HA -0.128 4.210 4.340 -0.003 0.000 0.214 127 L C 2.049 178.814 176.870 -0.175 0.000 1.120 127 L CA 1.024 55.678 54.840 -0.310 0.000 0.799 127 L CB -0.302 41.572 42.059 -0.309 0.000 0.925 127 L HN 0.324 nan 8.230 nan 0.000 0.446 128 E N -1.242 118.870 120.200 -0.145 0.000 2.389 128 E HA 0.002 4.350 4.350 -0.003 0.000 0.199 128 E C 0.015 176.567 176.600 -0.080 0.000 0.978 128 E CA 0.010 56.354 56.400 -0.093 0.000 0.912 128 E CB 0.619 30.275 29.700 -0.074 0.000 0.907 128 E HN 0.149 nan 8.360 nan 0.000 0.494 129 D N 0.215 120.559 120.400 -0.093 0.000 2.696 129 D HA 0.082 4.720 4.640 -0.003 0.000 0.251 129 D C -0.235 176.015 176.300 -0.084 0.000 1.188 129 D CA -0.417 53.539 54.000 -0.074 0.000 0.876 129 D CB 1.565 42.327 40.800 -0.063 0.000 1.334 129 D HN -0.068 nan 8.370 nan 0.000 0.540 130 S N 1.809 117.469 115.700 -0.067 0.000 2.663 130 S HA 0.184 4.652 4.470 -0.003 0.000 0.243 130 S C 1.038 175.609 174.600 -0.048 0.000 1.009 130 S CA 0.323 58.483 58.200 -0.067 0.000 0.988 130 S CB -0.149 63.015 63.200 -0.060 0.000 0.896 130 S HN 0.331 nan 8.310 nan 0.000 0.502 131 V N -2.718 117.173 119.914 -0.040 0.000 3.159 131 V HA 0.366 4.484 4.120 -0.003 0.000 0.234 131 V C 0.538 176.623 176.094 -0.015 0.000 1.313 131 V CA 0.313 62.599 62.300 -0.024 0.000 1.271 131 V CB -0.713 31.099 31.823 -0.019 0.000 1.053 131 V HN 0.306 nan 8.190 nan 0.000 0.476 132 T N 4.620 119.163 114.554 -0.018 0.000 2.751 132 T HA 0.333 4.681 4.350 -0.003 0.000 0.290 132 T C -2.459 172.238 174.700 -0.004 0.000 0.919 132 T CA -0.292 61.805 62.100 -0.004 0.000 1.136 132 T CB 0.563 69.428 68.868 -0.005 0.000 0.875 132 T HN 0.354 nan 8.240 nan 0.000 0.532 133 P HA 0.095 nan 4.420 nan 0.000 0.264 133 P C -0.203 177.090 177.300 -0.012 0.000 1.183 133 P CA 0.059 63.162 63.100 0.006 0.000 0.763 133 P CB 0.346 32.081 31.700 0.059 0.000 0.807 134 I N 2.526 123.073 120.570 -0.038 0.000 2.396 134 I HA 0.148 4.316 4.170 -0.003 0.000 0.292 134 I C 0.911 177.008 176.117 -0.034 0.000 0.999 134 I CA -0.484 60.801 61.300 -0.026 0.000 1.310 134 I CB 0.855 38.831 38.000 -0.040 0.000 1.404 134 I HN 0.301 nan 8.210 nan 0.000 0.496 135 D N 4.230 124.627 120.400 -0.006 0.000 2.399 135 D HA 0.191 4.829 4.640 -0.003 0.000 0.241 135 D C -0.368 175.900 176.300 -0.054 0.000 1.133 135 D CA 0.269 54.252 54.000 -0.029 0.000 0.890 135 D CB 0.854 41.654 40.800 -0.001 0.000 1.201 135 D HN 0.599 nan 8.370 nan 0.000 0.432 136 T N -0.853 113.640 114.554 -0.102 0.000 2.906 136 T HA 0.585 4.933 4.350 -0.003 0.000 0.295 136 T C -0.290 174.266 174.700 -0.240 0.000 1.061 136 T CA -0.958 61.047 62.100 -0.158 0.000 1.000 136 T CB 1.445 70.244 68.868 -0.116 0.000 1.103 136 T HN 0.197 nan 8.240 nan 0.000 0.486 137 T N 2.445 116.707 114.554 -0.486 0.000 2.837 137 T HA 0.548 4.896 4.350 -0.003 0.000 0.285 137 T C -0.230 174.212 174.700 -0.430 0.000 0.984 137 T CA -0.589 61.188 62.100 -0.538 0.000 1.049 137 T CB 0.623 68.978 68.868 -0.854 0.000 0.947 137 T HN 0.713 nan 8.240 nan 0.000 0.472 138 I N 4.106 124.580 120.570 -0.159 0.000 2.354 138 I HA 0.500 4.668 4.170 -0.003 0.000 0.292 138 I C -0.975 175.168 176.117 0.044 0.000 0.989 138 I CA -0.759 60.537 61.300 -0.006 0.000 1.188 138 I CB 0.611 38.656 38.000 0.075 0.000 1.342 138 I HN 0.399 nan 8.210 nan 0.000 0.457 139 M N 6.458 126.136 119.600 0.131 0.000 2.572 139 M HA 0.493 4.971 4.480 -0.003 0.000 0.299 139 M C -0.568 175.801 176.300 0.114 0.000 1.205 139 M CA -0.601 54.785 55.300 0.144 0.000 0.876 139 M CB 1.839 34.593 32.600 0.255 0.000 1.728 139 M HN 0.598 nan 8.290 nan 0.000 0.458 140 A N 2.455 125.320 122.820 0.076 0.000 2.320 140 A HA 0.470 4.788 4.320 -0.003 0.000 0.287 140 A C -0.032 177.589 177.584 0.061 0.000 1.181 140 A CA -0.438 51.634 52.037 0.059 0.000 0.831 140 A CB 0.250 19.271 19.000 0.036 0.000 1.102 140 A HN 0.764 nan 8.150 nan 0.000 0.513 141 K N 2.072 122.508 120.400 0.061 0.000 2.326 141 K HA 0.088 4.406 4.320 -0.003 0.000 0.275 141 K C -0.384 176.225 176.600 0.015 0.000 1.018 141 K CA 0.139 56.448 56.287 0.037 0.000 0.962 141 K CB 0.517 33.041 32.500 0.040 0.000 0.953 141 K HN 0.775 nan 8.250 nan 0.000 0.475 142 N N 3.296 121.981 118.700 -0.025 0.000 2.485 142 N HA 0.092 4.830 4.740 -0.003 0.000 0.243 142 N C -1.134 174.272 175.510 -0.172 0.000 0.987 142 N CA -0.228 52.778 53.050 -0.073 0.000 0.940 142 N CB 0.964 39.416 38.487 -0.059 0.000 1.122 142 N HN 0.431 nan 8.380 nan 0.000 0.509 143 E N 1.125 121.204 120.200 -0.203 0.000 2.288 143 E HA 0.397 4.745 4.350 -0.003 0.000 0.268 143 E C -0.925 175.302 176.600 -0.623 0.000 0.885 143 E CA -0.849 55.316 56.400 -0.391 0.000 0.767 143 E CB 2.753 32.272 29.700 -0.302 0.000 1.220 143 E HN 0.095 nan 8.360 nan 0.000 0.427 144 V N 3.194 122.583 119.914 -0.875 0.000 2.481 144 V HA 0.485 4.603 4.120 -0.003 0.000 0.286 144 V C -0.816 174.637 176.094 -1.067 0.000 1.042 144 V CA -0.156 61.601 62.300 -0.905 0.000 0.928 144 V CB 0.289 31.619 31.823 -0.823 0.000 0.986 144 V HN 0.521 nan 8.190 nan 0.000 0.462 145 F N 2.174 121.715 119.950 -0.681 0.000 2.726 145 F HA 0.616 5.141 4.527 -0.003 0.000 0.324 145 F C -0.010 175.569 175.800 -0.369 0.000 1.140 145 F CA -0.704 56.992 58.000 -0.506 0.000 0.964 145 F CB 1.363 40.059 39.000 -0.507 0.000 1.399 145 F HN 0.502 nan 8.300 nan 0.000 0.491 146 C N 2.604 122.004 119.300 0.167 0.000 2.355 146 C HA 0.791 5.249 4.460 -0.003 0.000 0.332 146 C C -0.142 175.067 174.990 0.366 0.000 1.255 146 C CA -0.766 58.393 59.018 0.235 0.000 1.792 146 C CB 0.028 27.854 27.740 0.142 0.000 2.300 146 C HN 0.711 nan 8.230 nan 0.000 0.515 147 V N 6.011 126.155 119.914 0.384 0.000 2.788 147 V HA 0.262 4.380 4.120 -0.003 0.000 0.307 147 V C 0.089 176.261 176.094 0.130 0.000 1.069 147 V CA 0.359 62.796 62.300 0.227 0.000 1.173 147 V CB 0.235 32.118 31.823 0.099 0.000 0.925 147 V HN 0.908 nan 8.190 nan 0.000 0.492 153 G N 0.899 109.664 108.800 -0.059 0.000 2.523 153 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.271 153 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.271 153 G C 0.017 174.833 174.900 -0.140 0.000 1.146 153 G CA 0.247 45.291 45.100 -0.094 0.000 0.961 153 G HN 0.778 nan 8.290 nan 0.000 0.549 154 R N 0.458 120.849 120.500 -0.181 0.000 2.670 154 R HA 0.502 4.840 4.340 -0.003 0.000 0.289 154 R C -0.321 175.920 176.300 -0.099 0.000 0.965 154 R CA -0.919 55.030 56.100 -0.251 0.000 0.899 154 R CB 1.893 31.874 30.300 -0.531 0.000 1.173 154 R HN 0.473 nan 8.270 nan 0.000 0.456 155 K N 3.156 123.540 120.400 -0.027 0.000 2.382 155 K HA 0.147 4.465 4.320 -0.003 0.000 0.275 155 K C -1.994 174.605 176.600 -0.001 0.000 1.009 155 K CA -1.191 55.038 56.287 -0.096 0.000 0.970 155 K CB 0.350 32.626 32.500 -0.374 0.000 0.934 155 K HN 0.304 nan 8.250 nan 0.000 0.479 156 P HA 0.078 nan 4.420 nan 0.000 0.276 156 P C -0.981 176.348 177.300 0.048 0.000 1.252 156 P CA -0.563 62.548 63.100 0.017 0.000 0.802 156 P CB 0.735 32.431 31.700 -0.008 0.000 1.035 157 A N 2.696 125.553 122.820 0.062 0.000 2.540 157 A HA 0.063 4.381 4.320 -0.003 0.000 0.239 157 A C 0.682 178.306 177.584 0.066 0.000 1.061 157 A CA 0.037 52.120 52.037 0.077 0.000 0.758 157 A CB -0.440 18.594 19.000 0.057 0.000 0.991 157 A HN 0.451 nan 8.150 nan 0.000 0.502 158 R N 0.661 121.217 120.500 0.092 0.000 2.679 158 R HA 0.425 4.763 4.340 -0.003 0.000 0.269 158 R C -0.664 175.685 176.300 0.082 0.000 1.076 158 R CA -0.168 55.987 56.100 0.092 0.000 1.160 158 R CB 0.390 30.759 30.300 0.114 0.000 1.054 158 R HN 0.675 nan 8.270 nan 0.000 0.507 159 L N 2.612 123.889 121.223 0.089 0.000 2.325 159 L HA 0.504 4.842 4.340 -0.003 0.000 0.278 159 L C -0.434 176.519 176.870 0.138 0.000 1.023 159 L CA -0.916 53.981 54.840 0.095 0.000 0.811 159 L CB 1.477 43.578 42.059 0.069 0.000 1.249 159 L HN 0.444 nan 8.230 nan 0.000 0.431 160 I N 2.532 123.203 120.570 0.168 0.000 2.509 160 I HA 0.528 4.696 4.170 -0.003 0.000 0.293 160 I C -0.951 175.343 176.117 0.296 0.000 1.020 160 I CA -0.398 61.040 61.300 0.229 0.000 1.088 160 I CB 2.014 40.142 38.000 0.213 0.000 1.267 160 I HN 0.188 nan 8.210 nan 0.000 0.430 161 V N 8.707 128.798 119.914 0.295 0.000 2.443 161 V HA 0.589 4.707 4.120 -0.003 0.000 0.293 161 V C -0.915 175.352 176.094 0.287 0.000 1.021 161 V CA -0.456 61.971 62.300 0.211 0.000 0.848 161 V CB 1.090 33.019 31.823 0.178 0.000 0.998 161 V HN 0.588 nan 8.190 nan 0.000 0.424 162 F N 5.147 125.146 119.950 0.081 0.000 2.619 162 F HA 0.939 5.464 4.527 -0.004 0.000 0.308 162 F C -3.070 172.773 175.800 0.071 0.000 1.097 162 F CA -2.659 55.390 58.000 0.081 0.000 0.953 162 F CB 1.729 40.772 39.000 0.072 0.000 1.287 162 F HN 0.291 nan 8.300 nan 0.000 0.446 163 P HA 0.183 nan 4.420 nan 0.000 0.279 163 P C -1.033 176.400 177.300 0.223 0.000 1.276 163 P CA -0.139 63.038 63.100 0.127 0.000 0.801 163 P CB 1.151 32.931 31.700 0.133 0.000 1.127 164 D N -0.762 119.746 120.400 0.181 0.000 2.400 164 D HA -0.047 4.591 4.640 -0.003 0.000 0.238 164 D C 1.357 177.801 176.300 0.240 0.000 1.157 164 D CA -0.297 53.840 54.000 0.228 0.000 0.889 164 D CB 0.272 41.254 40.800 0.304 0.000 1.199 164 D HN 0.091 nan 8.370 nan 0.000 0.436 165 L N 3.420 124.764 121.223 0.202 0.000 2.051 165 L HA -0.056 4.282 4.340 -0.003 0.000 0.214 165 L C 2.042 179.059 176.870 0.245 0.000 1.076 165 L CA 2.635 57.578 54.840 0.173 0.000 0.758 165 L CB -1.183 40.920 42.059 0.072 0.000 0.890 165 L HN 0.668 nan 8.230 nan 0.000 0.433 166 G N -1.331 107.683 108.800 0.357 0.000 2.440 166 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 166 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 166 G C 1.540 176.539 174.900 0.166 0.000 1.154 166 G CA 1.105 46.404 45.100 0.331 0.000 0.767 166 G HN 0.371 nan 8.290 nan 0.000 0.552 167 V N 0.702 120.716 119.914 0.167 0.000 2.427 167 V HA -0.141 3.977 4.120 -0.003 0.000 0.248 167 V C 2.915 179.096 176.094 0.145 0.000 1.051 167 V CA 1.813 64.189 62.300 0.127 0.000 1.048 167 V CB -0.442 31.448 31.823 0.113 0.000 0.666 167 V HN 0.329 nan 8.190 nan 0.000 0.456 168 R N -0.261 120.335 120.500 0.160 0.000 2.096 168 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 168 R C 2.236 178.608 176.300 0.120 0.000 1.127 168 R CA 1.422 57.611 56.100 0.148 0.000 0.968 168 R CB -0.633 29.748 30.300 0.135 0.000 0.861 168 R HN 0.423 nan 8.270 nan 0.000 0.440 169 V N 0.573 120.551 119.914 0.108 0.000 2.343 169 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 169 V C 2.516 178.655 176.094 0.074 0.000 1.051 169 V CA 1.623 63.961 62.300 0.064 0.000 1.036 169 V CB -0.492 31.361 31.823 0.051 0.000 0.654 169 V HN 0.447 nan 8.190 nan 0.000 0.451 170 C N -0.168 119.214 119.300 0.138 0.000 2.425 170 C HA -0.137 4.321 4.460 -0.003 0.000 0.277 170 C C 2.651 177.817 174.990 0.292 0.000 1.280 170 C CA 0.807 59.983 59.018 0.264 0.000 1.744 170 C CB -1.037 26.919 27.740 0.359 0.000 1.989 170 C HN 0.622 nan 8.230 nan 0.000 0.491 171 E N 0.946 121.277 120.200 0.218 0.000 2.058 171 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 171 E C 2.158 178.883 176.600 0.208 0.000 0.997 171 E CA 1.262 57.802 56.400 0.233 0.000 0.801 171 E CB -0.158 29.689 29.700 0.245 0.000 0.746 171 E HN 0.634 nan 8.360 nan 0.000 0.450 172 K N 0.369 120.862 120.400 0.155 0.000 2.032 172 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 172 K C 2.233 178.897 176.600 0.105 0.000 1.048 172 K CA 1.593 57.957 56.287 0.128 0.000 0.927 172 K CB -0.164 32.342 32.500 0.010 0.000 0.712 172 K HN 0.121 nan 8.250 nan 0.000 0.441 173 M N 0.245 119.865 119.600 0.034 0.000 2.080 173 M HA -0.212 4.266 4.480 -0.003 0.000 0.260 173 M C 2.460 178.796 176.300 0.060 0.000 1.068 173 M CA 1.909 57.161 55.300 -0.080 0.000 1.109 173 M CB -0.417 31.939 32.600 -0.407 0.000 1.342 173 M HN 0.258 nan 8.290 nan 0.000 0.405 174 A N -0.637 122.336 122.820 0.254 0.000 1.930 174 A HA 0.038 4.356 4.320 -0.003 0.000 0.215 174 A C 1.855 179.540 177.584 0.169 0.000 1.176 174 A CA 1.186 53.415 52.037 0.319 0.000 0.632 174 A CB -0.189 19.037 19.000 0.376 0.000 0.819 174 A HN 0.506 nan 8.150 nan 0.000 0.445 175 L N -3.219 118.090 121.223 0.144 0.000 3.039 175 L HA 0.193 4.531 4.340 -0.003 0.000 0.269 175 L C 1.791 178.698 176.870 0.062 0.000 1.169 175 L CA 0.006 54.873 54.840 0.046 0.000 0.986 175 L CB 0.118 42.178 42.059 0.002 0.000 1.377 175 L HN 0.442 nan 8.230 nan 0.000 0.575 176 Y N 1.441 121.759 120.300 0.029 0.000 2.165 176 Y HA -0.328 4.220 4.550 -0.003 0.000 0.286 176 Y C 2.172 178.104 175.900 0.054 0.000 1.155 176 Y CA 2.275 60.407 58.100 0.052 0.000 1.164 176 Y CB 0.106 38.586 38.460 0.033 0.000 0.978 176 Y HN 0.215 nan 8.280 nan 0.000 0.513 177 D N -0.818 119.612 120.400 0.051 0.000 2.144 177 D HA -0.157 4.481 4.640 -0.003 0.000 0.200 177 D C 2.214 178.454 176.300 -0.100 0.000 0.978 177 D CA 1.370 55.350 54.000 -0.033 0.000 0.833 177 D CB -0.167 40.663 40.800 0.050 0.000 0.961 177 D HN 0.262 nan 8.370 nan 0.000 0.470 178 V N 0.455 120.314 119.914 -0.093 0.000 2.261 178 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 178 V C 2.664 178.651 176.094 -0.179 0.000 1.047 178 V CA 1.774 63.996 62.300 -0.131 0.000 1.015 178 V CB -0.655 31.057 31.823 -0.185 0.000 0.642 178 V HN 0.322 nan 8.190 nan 0.000 0.446 179 V N -2.381 117.408 119.914 -0.208 0.000 2.970 179 V HA -0.085 4.033 4.120 -0.003 0.000 0.260 179 V C 2.016 177.974 176.094 -0.227 0.000 1.100 179 V CA 2.032 64.210 62.300 -0.204 0.000 1.122 179 V CB -0.399 31.331 31.823 -0.155 0.000 0.721 179 V HN 0.458 nan 8.190 nan 0.000 0.483 180 S N -0.034 115.521 115.700 -0.241 0.000 2.446 180 S HA 0.118 4.586 4.470 -0.003 0.000 0.225 180 S C 1.806 176.324 174.600 -0.137 0.000 1.016 180 S CA 1.110 59.191 58.200 -0.198 0.000 0.943 180 S CB -0.035 62.997 63.200 -0.280 0.000 0.786 180 S HN 0.722 nan 8.310 nan 0.000 0.508 181 K N 0.022 120.335 120.400 -0.145 0.000 2.387 181 K HA 0.289 4.607 4.320 -0.003 0.000 0.197 181 K C 1.678 178.184 176.600 -0.157 0.000 1.127 181 K CA -0.005 56.212 56.287 -0.116 0.000 0.950 181 K CB -0.075 32.379 32.500 -0.077 0.000 1.017 181 K HN 0.078 nan 8.250 nan 0.000 0.519 182 L N 2.407 123.529 121.223 -0.170 0.000 2.056 182 L HA -0.023 4.315 4.340 -0.003 0.000 0.207 182 L C -1.326 175.386 176.870 -0.263 0.000 1.078 182 L CA 1.741 56.488 54.840 -0.155 0.000 0.749 182 L CB -0.729 41.285 42.059 -0.075 0.000 0.901 182 L HN -0.038 nan 8.230 nan 0.000 0.433 183 P HA -0.219 nan 4.420 nan 0.000 0.215 183 P C 1.473 178.378 177.300 -0.658 0.000 1.157 183 P CA 1.338 64.008 63.100 -0.717 0.000 0.868 183 P CB -0.186 30.644 31.700 -1.450 0.000 0.788 184 Q N -0.135 119.322 119.800 -0.573 0.000 2.124 184 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 184 Q C 1.988 177.881 176.000 -0.177 0.000 0.977 184 Q CA 1.938 57.592 55.803 -0.247 0.000 0.850 184 Q CB -0.764 27.924 28.738 -0.084 0.000 0.901 184 Q HN 0.100 nan 8.270 nan 0.000 0.429 185 A N -0.126 122.591 122.820 -0.171 0.000 1.933 185 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 185 A C 2.268 179.780 177.584 -0.120 0.000 1.175 185 A CA 1.648 53.617 52.037 -0.113 0.000 0.628 185 A CB -0.499 18.447 19.000 -0.091 0.000 0.814 185 A HN 0.261 nan 8.150 nan 0.000 0.444 186 V N -0.928 118.879 119.914 -0.178 0.000 2.535 186 V HA -0.083 4.035 4.120 -0.003 0.000 0.246 186 V C 2.262 178.201 176.094 -0.259 0.000 1.045 186 V CA 1.931 64.125 62.300 -0.178 0.000 1.058 186 V CB -0.346 31.361 31.823 -0.192 0.000 0.689 186 V HN 0.582 nan 8.190 nan 0.000 0.461 187 M N -1.346 118.028 119.600 -0.377 0.000 2.331 187 M HA 0.386 4.864 4.480 -0.003 0.000 0.266 187 M C 1.502 177.690 176.300 -0.188 0.000 1.055 187 M CA 0.735 55.727 55.300 -0.514 0.000 1.048 187 M CB 0.605 32.767 32.600 -0.730 0.000 1.460 187 M HN 0.390 nan 8.290 nan 0.000 0.519 188 G N 2.011 110.743 108.800 -0.113 0.000 2.651 188 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.315 188 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.315 188 G C 0.915 175.830 174.900 0.026 0.000 1.258 188 G CA 1.137 46.224 45.100 -0.022 0.000 1.002 188 G HN 0.541 nan 8.290 nan 0.000 0.551 189 S N -0.610 115.159 115.700 0.114 0.000 2.474 189 S HA 0.075 4.543 4.470 -0.003 0.000 0.235 189 S C 2.183 176.904 174.600 0.202 0.000 0.997 189 S CA 1.926 60.272 58.200 0.244 0.000 0.949 189 S CB -0.109 63.325 63.200 0.390 0.000 0.766 189 S HN 0.989 nan 8.310 nan 0.000 0.517 190 S N 0.246 116.018 115.700 0.120 0.000 2.522 190 S HA 0.122 4.590 4.470 -0.003 0.000 0.227 190 S C 0.194 174.764 174.600 -0.050 0.000 0.986 190 S CA -0.089 58.142 58.200 0.051 0.000 0.929 190 S CB -0.413 62.877 63.200 0.150 0.000 0.769 190 S HN 0.697 nan 8.310 nan 0.000 0.529 191 Y N 2.848 123.014 120.300 -0.224 0.000 2.531 191 Y HA 0.474 5.021 4.550 -0.004 0.000 0.347 191 Y C 1.237 176.918 175.900 -0.365 0.000 1.024 191 Y CA -1.471 56.456 58.100 -0.288 0.000 1.306 191 Y CB 0.168 38.473 38.460 -0.258 0.000 1.149 191 Y HN 0.047 nan 8.280 nan 0.000 0.527 192 G N 4.467 112.796 108.800 -0.785 0.000 2.448 192 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 192 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 192 G C 0.952 175.331 174.900 -0.869 0.000 1.135 192 G CA 0.196 44.848 45.100 -0.746 0.000 0.784 192 G HN 0.624 nan 8.290 nan 0.000 0.543 193 F N 1.153 120.395 119.950 -1.180 0.000 2.811 193 F HA 0.089 4.614 4.527 -0.003 0.000 0.301 193 F C 2.710 178.294 175.800 -0.360 0.000 1.151 193 F CA 0.503 57.955 58.000 -0.912 0.000 1.412 193 F CB -0.017 38.416 39.000 -0.944 0.000 1.113 193 F HN 0.361 nan 8.300 nan 0.000 0.579 194 Q N -0.770 118.791 119.800 -0.398 0.000 2.444 194 Q HA -0.061 4.277 4.340 -0.003 0.000 0.206 194 Q C -0.711 175.148 176.000 -0.236 0.000 0.948 194 Q CA 0.701 56.356 55.803 -0.246 0.000 0.946 194 Q CB -0.246 28.252 28.738 -0.399 0.000 1.027 194 Q HN 0.282 nan 8.270 nan 0.000 0.513 195 Y N 1.601 121.932 120.300 0.053 0.000 2.360 195 Y HA 0.310 4.858 4.550 -0.003 0.000 0.337 195 Y C 0.552 176.282 175.900 -0.283 0.000 1.039 195 Y CA -1.364 56.690 58.100 -0.078 0.000 1.109 195 Y CB 1.589 39.956 38.460 -0.155 0.000 1.201 195 Y HN 0.106 nan 8.280 nan 0.000 0.458 196 S N 2.735 118.120 115.700 -0.525 0.000 2.596 196 S HA 0.166 4.634 4.470 -0.003 0.000 0.260 196 S C -1.959 172.280 174.600 -0.602 0.000 1.336 196 S CA -0.906 56.507 58.200 -1.311 0.000 0.993 196 S CB 0.937 63.543 63.200 -0.990 0.000 0.923 196 S HN 0.441 nan 8.310 nan 0.000 0.567 197 P HA -0.007 nan 4.420 nan 0.000 0.216 197 P C 1.736 178.902 177.300 -0.223 0.000 1.153 197 P CA 1.767 64.676 63.100 -0.317 0.000 0.858 197 P CB -0.585 30.921 31.700 -0.324 0.000 0.789 198 G N -0.397 108.227 108.800 -0.293 0.000 2.422 198 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 198 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 198 G C 1.524 176.353 174.900 -0.118 0.000 1.146 198 G CA 0.580 45.593 45.100 -0.146 0.000 0.769 198 G HN 0.321 nan 8.290 nan 0.000 0.547 199 Q N -0.633 119.079 119.800 -0.146 0.000 2.172 199 Q HA 0.066 4.404 4.340 -0.003 0.000 0.200 199 Q C 2.580 178.440 176.000 -0.233 0.000 0.964 199 Q CA 0.652 56.392 55.803 -0.105 0.000 0.855 199 Q CB -0.078 28.686 28.738 0.044 0.000 0.918 199 Q HN 0.435 nan 8.270 nan 0.000 0.444 200 R N 0.336 120.709 120.500 -0.211 0.000 2.075 200 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 200 R C 2.215 178.425 176.300 -0.150 0.000 1.126 200 R CA 1.053 56.996 56.100 -0.261 0.000 0.963 200 R CB -0.291 29.925 30.300 -0.139 0.000 0.858 200 R HN 0.177 nan 8.270 nan 0.000 0.435 201 V N 1.381 121.238 119.914 -0.095 0.000 2.343 201 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 201 V C 2.172 178.215 176.094 -0.086 0.000 1.051 201 V CA 2.269 64.532 62.300 -0.060 0.000 1.036 201 V CB -0.301 31.523 31.823 0.001 0.000 0.654 201 V HN 0.480 nan 8.190 nan 0.000 0.451 202 E N -0.815 119.331 120.200 -0.089 0.000 2.085 202 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 202 E C 2.097 178.622 176.600 -0.124 0.000 0.994 202 E CA 1.988 58.327 56.400 -0.101 0.000 0.801 202 E CB -0.360 29.295 29.700 -0.076 0.000 0.743 202 E HN 0.705 nan 8.360 nan 0.000 0.453 203 F N 1.119 120.880 119.950 -0.315 0.000 2.102 203 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 203 F C 2.028 177.695 175.800 -0.223 0.000 1.105 203 F CA 1.460 59.255 58.000 -0.341 0.000 1.239 203 F CB -0.139 38.486 39.000 -0.625 0.000 0.991 203 F HN -0.013 nan 8.300 nan 0.000 0.474 204 L N -0.642 120.604 121.223 0.038 0.000 2.056 204 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 204 L C 2.336 179.138 176.870 -0.113 0.000 1.078 204 L CA 0.896 55.732 54.840 -0.006 0.000 0.749 204 L CB -0.780 41.277 42.059 -0.003 0.000 0.901 204 L HN 0.035 nan 8.230 nan 0.000 0.433 205 V N -0.549 119.252 119.914 -0.188 0.000 2.307 205 V HA -0.278 3.840 4.120 -0.003 0.000 0.245 205 V C 2.506 178.496 176.094 -0.175 0.000 1.045 205 V CA 1.668 63.808 62.300 -0.266 0.000 1.024 205 V CB -0.588 30.933 31.823 -0.505 0.000 0.651 205 V HN 0.510 nan 8.190 nan 0.000 0.449 206 Q N 0.387 120.063 119.800 -0.207 0.000 2.061 206 Q HA -0.243 4.095 4.340 -0.003 0.000 0.204 206 Q C 2.295 178.171 176.000 -0.207 0.000 0.984 206 Q CA 2.399 58.083 55.803 -0.198 0.000 0.846 206 Q CB -0.386 28.214 28.738 -0.230 0.000 0.902 206 Q HN 0.596 nan 8.270 nan 0.000 0.421 207 A N 1.045 123.686 122.820 -0.297 0.000 1.883 207 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 207 A C 1.959 179.485 177.584 -0.098 0.000 1.186 207 A CA 1.423 53.300 52.037 -0.266 0.000 0.624 207 A CB -1.579 17.213 19.000 -0.346 0.000 0.822 207 A HN 0.752 nan 8.150 nan 0.000 0.444 208 W N 0.843 122.018 121.300 -0.208 0.000 2.335 208 W HA -0.182 4.478 4.660 -0.001 0.000 0.311 208 W C 1.797 178.241 176.519 -0.125 0.000 1.213 208 W CA 2.151 59.407 57.345 -0.149 0.000 1.274 208 W CB -0.211 29.159 29.460 -0.150 0.000 1.148 208 W HN 0.328 nan 8.180 nan 0.000 0.498 209 K N 0.225 120.636 120.400 0.019 0.000 2.365 209 K HA -0.113 4.205 4.320 -0.003 0.000 0.199 209 K C 2.069 178.604 176.600 -0.109 0.000 1.045 209 K CA 1.434 57.693 56.287 -0.046 0.000 0.962 209 K CB -0.228 32.257 32.500 -0.025 0.000 0.759 209 K HN 0.079 nan 8.250 nan 0.000 0.469 210 S N 0.499 116.119 115.700 -0.133 0.000 2.489 210 S HA 0.005 4.473 4.470 -0.003 0.000 0.228 210 S C 0.608 175.121 174.600 -0.145 0.000 0.995 210 S CA 0.269 58.391 58.200 -0.130 0.000 0.934 210 S CB 0.064 63.182 63.200 -0.137 0.000 0.771 210 S HN -0.026 nan 8.310 nan 0.000 0.522 211 K N 1.812 122.089 120.400 -0.206 0.000 2.118 211 K HA 0.374 4.692 4.320 -0.003 0.000 0.267 211 K C 0.590 177.073 176.600 -0.195 0.000 0.991 211 K CA -0.397 55.760 56.287 -0.216 0.000 0.916 211 K CB 1.032 33.347 32.500 -0.308 0.000 1.041 211 K HN 0.150 nan 8.250 nan 0.000 0.455 212 K N 0.486 120.801 120.400 -0.143 0.000 2.026 212 K HA -0.084 4.234 4.320 -0.003 0.000 0.208 212 K C 0.770 177.294 176.600 -0.127 0.000 1.048 212 K CA 1.195 57.416 56.287 -0.110 0.000 0.929 212 K CB 0.070 32.523 32.500 -0.078 0.000 0.713 212 K HN 0.409 nan 8.250 nan 0.000 0.439 213 S N 1.324 116.937 115.700 -0.146 0.000 2.524 213 S HA 0.253 4.721 4.470 -0.003 0.000 0.227 213 S C -2.803 171.668 174.600 -0.216 0.000 1.304 213 S CA -1.818 56.297 58.200 -0.143 0.000 1.185 213 S CB 0.840 63.997 63.200 -0.072 0.000 1.104 213 S HN -0.088 nan 8.310 nan 0.000 0.475 214 P HA 0.228 nan 4.420 nan 0.000 0.275 214 P C -0.643 176.365 177.300 -0.486 0.000 1.227 214 P CA -0.496 62.153 63.100 -0.751 0.000 0.781 214 P CB 0.704 31.298 31.700 -1.843 0.000 0.906 215 M N 2.221 121.637 119.600 -0.307 0.000 2.457 215 M HA 0.651 5.129 4.480 -0.003 0.000 0.300 215 M C -1.052 175.246 176.300 -0.003 0.000 1.141 215 M CA -0.335 54.874 55.300 -0.151 0.000 0.901 215 M CB 2.440 34.987 32.600 -0.089 0.000 1.687 215 M HN 0.565 nan 8.290 nan 0.000 0.449 216 G N 3.637 112.525 108.800 0.148 0.000 2.619 216 G HA2 0.840 4.798 3.960 -0.003 0.000 0.296 216 G HA3 0.840 4.798 3.960 -0.003 0.000 0.296 216 G C -1.918 173.082 174.900 0.166 0.000 1.334 216 G CA -0.616 44.581 45.100 0.162 0.000 0.934 216 G HN 0.805 nan 8.290 nan 0.000 0.476 217 F N -0.601 119.323 119.950 -0.043 0.000 2.668 217 F HA 0.816 5.341 4.527 -0.003 0.000 0.309 217 F C -0.298 175.486 175.800 -0.025 0.000 1.117 217 F CA -1.404 56.564 58.000 -0.054 0.000 0.951 217 F CB 1.474 40.422 39.000 -0.087 0.000 1.323 217 F HN 0.666 nan 8.300 nan 0.000 0.451 218 S N 0.753 116.553 115.700 0.166 0.000 2.549 218 S HA 0.646 5.114 4.470 -0.003 0.000 0.297 218 S C -1.657 173.152 174.600 0.349 0.000 1.115 218 S CA -0.598 57.679 58.200 0.128 0.000 1.059 218 S CB 1.622 64.863 63.200 0.068 0.000 1.046 218 S HN 0.897 nan 8.310 nan 0.000 0.506 219 Y N 1.589 122.017 120.300 0.213 0.000 2.328 219 Y HA 0.439 4.987 4.550 -0.004 0.000 0.333 219 Y C -0.898 175.130 175.900 0.214 0.000 0.958 219 Y CA -0.626 57.650 58.100 0.294 0.000 1.167 219 Y CB 1.335 40.074 38.460 0.464 0.000 1.151 219 Y HN 0.860 nan 8.280 nan 0.000 0.470 220 D N 4.723 124.971 120.400 -0.253 0.000 2.443 220 D HA 0.192 4.830 4.640 -0.003 0.000 0.221 220 D C -0.740 175.407 176.300 -0.255 0.000 1.097 220 D CA -0.122 53.792 54.000 -0.144 0.000 0.865 220 D CB 0.847 41.590 40.800 -0.094 0.000 1.034 220 D HN 0.452 nan 8.370 nan 0.000 0.511 221 T N 3.820 118.388 114.554 0.022 0.000 2.851 221 T HA 0.104 4.452 4.350 -0.003 0.000 0.298 221 T C 0.486 175.270 174.700 0.140 0.000 0.977 221 T CA -0.416 61.783 62.100 0.164 0.000 1.126 221 T CB 0.725 69.916 68.868 0.538 0.000 0.916 221 T HN 0.257 nan 8.240 nan 0.000 0.529 222 R N 2.386 122.931 120.500 0.074 0.000 2.351 222 R HA 0.093 4.431 4.340 -0.003 0.000 0.318 222 R C 0.186 176.594 176.300 0.181 0.000 1.055 222 R CA -0.145 55.997 56.100 0.070 0.000 0.968 222 R CB -0.596 29.683 30.300 -0.035 0.000 0.974 222 R HN 0.964 nan 8.270 nan 0.000 0.439 223 C N 6.528 125.968 119.300 0.234 0.000 3.112 223 C HA -0.195 4.263 4.460 -0.003 0.000 0.265 223 C C 1.370 176.578 174.990 0.363 0.000 1.283 223 C CA 0.127 59.338 59.018 0.321 0.000 2.378 223 C CB -2.345 25.646 27.740 0.418 0.000 1.500 223 C HN 1.037 nan 8.230 nan 0.000 0.483 224 F N 1.879 121.953 119.950 0.207 0.000 2.087 224 F HA -0.129 4.396 4.527 -0.004 0.000 0.299 224 F C 1.837 177.747 175.800 0.184 0.000 1.100 224 F CA 2.535 60.654 58.000 0.199 0.000 1.226 224 F CB -0.087 39.017 39.000 0.172 0.000 0.983 224 F HN 0.577 nan 8.300 nan 0.000 0.479 225 D N -0.434 120.206 120.400 0.399 0.000 2.158 225 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 225 D C 2.437 178.796 176.300 0.098 0.000 0.995 225 D CA 1.679 55.838 54.000 0.266 0.000 0.846 225 D CB -0.499 40.459 40.800 0.263 0.000 0.941 225 D HN 0.258 nan 8.370 nan 0.000 0.456 226 S N -0.477 115.288 115.700 0.110 0.000 2.453 226 S HA -0.100 4.367 4.470 -0.003 0.000 0.231 226 S C 2.062 176.590 174.600 -0.119 0.000 1.005 226 S CA 1.328 59.480 58.200 -0.080 0.000 0.949 226 S CB -0.214 62.877 63.200 -0.182 0.000 0.774 226 S HN 0.527 nan 8.310 nan 0.000 0.510 227 T N -0.178 114.395 114.554 0.031 0.000 3.035 227 T HA 0.080 4.428 4.350 -0.003 0.000 0.268 227 T C 0.670 175.289 174.700 -0.134 0.000 1.109 227 T CA 0.171 62.278 62.100 0.012 0.000 1.119 227 T CB -0.479 68.352 68.868 -0.062 0.000 0.900 227 T HN 0.055 nan 8.240 nan 0.000 0.503 228 V N 4.001 123.803 119.914 -0.188 0.000 2.446 228 V HA 0.301 4.419 4.120 -0.003 0.000 0.276 228 V C 1.146 177.185 176.094 -0.092 0.000 1.030 228 V CA -0.258 61.958 62.300 -0.140 0.000 1.033 228 V CB 0.071 31.855 31.823 -0.065 0.000 0.993 228 V HN 0.721 nan 8.190 nan 0.000 0.477 229 T N 1.108 115.619 114.554 -0.071 0.000 2.881 229 T HA 0.343 4.691 4.350 -0.003 0.000 0.278 229 T C 0.976 175.649 174.700 -0.045 0.000 0.982 229 T CA -0.614 61.448 62.100 -0.064 0.000 0.989 229 T CB 1.321 70.155 68.868 -0.056 0.000 1.058 229 T HN 0.631 nan 8.240 nan 0.000 0.529 230 E N 0.315 120.489 120.200 -0.044 0.000 2.085 230 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 230 E C 2.279 178.870 176.600 -0.015 0.000 0.994 230 E CA 1.245 57.632 56.400 -0.023 0.000 0.801 230 E CB -0.253 29.434 29.700 -0.022 0.000 0.743 230 E HN 0.653 nan 8.360 nan 0.000 0.453 231 S N 0.669 116.353 115.700 -0.027 0.000 2.359 231 S HA -0.214 4.254 4.470 -0.003 0.000 0.224 231 S C 1.522 176.113 174.600 -0.014 0.000 1.035 231 S CA 1.645 59.829 58.200 -0.026 0.000 1.018 231 S CB -0.289 62.882 63.200 -0.048 0.000 0.876 231 S HN 0.182 nan 8.310 nan 0.000 0.448 232 D N 0.991 121.382 120.400 -0.015 0.000 2.123 232 D HA -0.068 4.570 4.640 -0.003 0.000 0.196 232 D C 1.849 178.151 176.300 0.004 0.000 0.992 232 D CA 1.274 55.281 54.000 0.011 0.000 0.833 232 D CB -0.376 40.429 40.800 0.008 0.000 0.954 232 D HN 0.484 nan 8.370 nan 0.000 0.455 233 I N 0.431 121.003 120.570 0.004 0.000 2.353 233 I HA -0.149 4.018 4.170 -0.003 0.000 0.248 233 I C 2.464 178.580 176.117 -0.001 0.000 1.119 233 I CA 0.704 62.014 61.300 0.016 0.000 1.417 233 I CB -0.038 37.995 38.000 0.054 0.000 1.078 233 I HN -0.123 nan 8.210 nan 0.000 0.421 234 R N 0.011 120.511 120.500 0.000 0.000 2.092 234 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 234 R C 2.278 178.551 176.300 -0.045 0.000 1.119 234 R CA 1.688 57.782 56.100 -0.009 0.000 0.970 234 R CB -0.578 29.721 30.300 -0.001 0.000 0.864 234 R HN 0.295 nan 8.270 nan 0.000 0.440 235 T N 1.272 115.802 114.554 -0.040 0.000 2.788 235 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 235 T C 1.706 176.315 174.700 -0.151 0.000 1.044 235 T CA 1.752 63.821 62.100 -0.052 0.000 1.139 235 T CB -0.116 68.763 68.868 0.018 0.000 0.867 235 T HN 0.545 nan 8.240 nan 0.000 0.454 236 E N 1.137 121.209 120.200 -0.215 0.000 2.110 236 E HA -0.197 4.150 4.350 -0.003 0.000 0.193 236 E C 2.194 178.219 176.600 -0.959 0.000 0.988 236 E CA 1.125 57.225 56.400 -0.500 0.000 0.804 236 E CB -0.219 29.256 29.700 -0.375 0.000 0.745 236 E HN 0.379 nan 8.360 nan 0.000 0.458 237 E N 1.007 120.908 120.200 -0.497 0.000 2.106 237 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 237 E C 2.047 178.554 176.600 -0.155 0.000 0.984 237 E CA 1.168 57.414 56.400 -0.257 0.000 0.806 237 E CB -0.130 29.582 29.700 0.019 0.000 0.750 237 E HN 0.386 nan 8.360 nan 0.000 0.458 238 A N 1.218 123.957 122.820 -0.136 0.000 1.902 238 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 238 A C 2.308 179.850 177.584 -0.070 0.000 1.181 238 A CA 1.341 53.337 52.037 -0.068 0.000 0.623 238 A CB -0.611 18.358 19.000 -0.051 0.000 0.818 238 A HN 0.296 nan 8.150 nan 0.000 0.443 239 I N -1.587 118.894 120.570 -0.148 0.000 2.179 239 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 239 I C 2.337 178.465 176.117 0.020 0.000 1.088 239 I CA 1.231 62.473 61.300 -0.097 0.000 1.357 239 I CB -0.531 37.381 38.000 -0.146 0.000 1.051 239 I HN 0.364 nan 8.210 nan 0.000 0.409 240 Y N 1.078 121.383 120.300 0.009 0.000 2.151 240 Y HA -0.252 4.296 4.550 -0.003 0.000 0.284 240 Y C 2.660 178.571 175.900 0.018 0.000 1.166 240 Y CA 0.790 58.899 58.100 0.014 0.000 1.163 240 Y CB -1.140 37.342 38.460 0.036 0.000 0.974 240 Y HN 0.273 nan 8.280 nan 0.000 0.511 241 Q N -1.327 118.571 119.800 0.162 0.000 2.436 241 Q HA -0.097 4.241 4.340 -0.003 0.000 0.209 241 Q C 2.309 178.347 176.000 0.064 0.000 0.965 241 Q CA 0.878 56.741 55.803 0.100 0.000 0.910 241 Q CB -0.733 28.046 28.738 0.069 0.000 0.980 241 Q HN 0.518 nan 8.270 nan 0.000 0.491 242 C N 0.263 119.595 119.300 0.054 0.000 2.432 242 C HA -0.029 4.429 4.460 -0.003 0.000 0.282 242 C C 1.570 176.582 174.990 0.037 0.000 1.388 242 C CA -0.683 58.355 59.018 0.034 0.000 1.777 242 C CB -0.746 27.005 27.740 0.019 0.000 1.882 242 C HN 0.401 nan 8.230 nan 0.000 0.520 243 C N 1.705 121.037 119.300 0.054 0.000 2.700 243 C HA 0.105 4.563 4.460 -0.003 0.000 0.397 243 C C 0.620 175.633 174.990 0.038 0.000 1.301 243 C CA -0.305 58.738 59.018 0.043 0.000 2.219 243 C CB -0.242 27.529 27.740 0.051 0.000 2.699 243 C HN 0.481 nan 8.230 nan 0.000 0.669 244 D N 1.811 122.228 120.400 0.028 0.000 2.344 244 D HA 0.383 5.021 4.640 -0.003 0.000 0.253 244 D C -0.599 175.721 176.300 0.033 0.000 1.255 244 D CA 0.487 54.503 54.000 0.027 0.000 0.894 244 D CB 0.150 40.962 40.800 0.020 0.000 1.067 244 D HN 0.376 nan 8.370 nan 0.000 0.492 245 L N 2.334 123.581 121.223 0.041 0.000 2.354 245 L HA 0.312 4.650 4.340 -0.003 0.000 0.264 245 L C 0.497 177.398 176.870 0.051 0.000 1.008 245 L CA -1.131 53.739 54.840 0.050 0.000 0.819 245 L CB 2.161 44.258 42.059 0.063 0.000 1.339 245 L HN 0.236 nan 8.230 nan 0.000 0.420 246 D N 1.891 122.327 120.400 0.061 0.000 2.414 246 D HA 0.066 4.704 4.640 -0.003 0.000 0.242 246 D C -1.846 174.496 176.300 0.070 0.000 1.129 246 D CA -1.242 52.796 54.000 0.064 0.000 0.885 246 D CB 2.051 42.897 40.800 0.076 0.000 1.198 246 D HN 0.215 nan 8.370 nan 0.000 0.437 247 P HA -0.163 nan 4.420 nan 0.000 0.216 247 P C 1.192 178.527 177.300 0.058 0.000 1.150 247 P CA 1.397 64.526 63.100 0.049 0.000 0.843 247 P CB 0.205 31.928 31.700 0.038 0.000 0.787 248 Q N -1.127 118.730 119.800 0.095 0.000 2.170 248 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 248 Q C 2.168 178.255 176.000 0.146 0.000 0.976 248 Q CA 1.515 57.398 55.803 0.132 0.000 0.858 248 Q CB -0.535 28.370 28.738 0.278 0.000 0.907 248 Q HN 0.187 nan 8.270 nan 0.000 0.433 249 A N 1.028 123.956 122.820 0.181 0.000 1.898 249 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 249 A C 1.950 179.591 177.584 0.095 0.000 1.181 249 A CA 1.030 53.178 52.037 0.185 0.000 0.620 249 A CB -0.315 18.783 19.000 0.163 0.000 0.819 249 A HN 0.210 nan 8.150 nan 0.000 0.442 250 R N -0.573 119.969 120.500 0.070 0.000 2.083 250 R HA -0.113 4.225 4.340 -0.003 0.000 0.237 250 R C 2.042 178.352 176.300 0.017 0.000 1.137 250 R CA 1.619 57.750 56.100 0.051 0.000 0.951 250 R CB -0.671 29.654 30.300 0.043 0.000 0.851 250 R HN 0.397 nan 8.270 nan 0.000 0.434 251 V N 0.959 120.861 119.914 -0.021 0.000 2.358 251 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 251 V C 2.462 178.477 176.094 -0.131 0.000 1.047 251 V CA 1.932 64.188 62.300 -0.073 0.000 1.035 251 V CB -0.691 31.072 31.823 -0.099 0.000 0.658 251 V HN 0.410 nan 8.190 nan 0.000 0.452 252 A N -0.149 122.554 122.820 -0.195 0.000 1.933 252 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 252 A C 2.177 179.695 177.584 -0.110 0.000 1.175 252 A CA 1.794 53.650 52.037 -0.301 0.000 0.628 252 A CB -0.520 18.165 19.000 -0.525 0.000 0.814 252 A HN 0.508 nan 8.150 nan 0.000 0.444 253 I N -0.706 119.867 120.570 0.004 0.000 2.252 253 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 253 I C 2.499 178.671 176.117 0.091 0.000 1.102 253 I CA 1.774 63.135 61.300 0.101 0.000 1.385 253 I CB -0.153 37.944 38.000 0.161 0.000 1.064 253 I HN 0.272 nan 8.210 nan 0.000 0.414 254 K N 1.158 121.583 120.400 0.042 0.000 2.057 254 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 254 K C 2.118 178.706 176.600 -0.020 0.000 1.049 254 K CA 1.872 58.174 56.287 0.025 0.000 0.931 254 K CB -0.282 32.221 32.500 0.005 0.000 0.714 254 K HN 0.109 nan 8.250 nan 0.000 0.440 255 S N 0.579 116.237 115.700 -0.071 0.000 2.355 255 S HA -0.057 4.411 4.470 -0.003 0.000 0.222 255 S C 1.830 176.346 174.600 -0.140 0.000 1.031 255 S CA 1.384 59.519 58.200 -0.108 0.000 0.993 255 S CB -0.346 62.761 63.200 -0.155 0.000 0.859 255 S HN 0.252 nan 8.310 nan 0.000 0.453 256 L N 1.035 122.150 121.223 -0.180 0.000 2.083 256 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 256 L C 2.694 179.287 176.870 -0.462 0.000 1.083 256 L CA 1.156 55.769 54.840 -0.379 0.000 0.752 256 L CB -1.071 40.735 42.059 -0.421 0.000 0.899 256 L HN 0.313 nan 8.230 nan 0.000 0.433 257 T N -0.972 113.513 114.554 -0.116 0.000 2.674 257 T HA -0.161 4.187 4.350 -0.003 0.000 0.265 257 T C 1.799 176.508 174.700 0.014 0.000 1.039 257 T CA 1.245 63.399 62.100 0.090 0.000 1.150 257 T CB -0.099 68.885 68.868 0.193 0.000 0.864 257 T HN 0.269 nan 8.240 nan 0.000 0.427 258 E N 0.919 121.110 120.200 -0.016 0.000 2.152 258 E HA 0.005 4.353 4.350 -0.003 0.000 0.192 258 E C 2.303 178.883 176.600 -0.033 0.000 0.983 258 E CA 0.845 57.237 56.400 -0.013 0.000 0.818 258 E CB -0.093 29.597 29.700 -0.015 0.000 0.758 258 E HN 0.458 nan 8.360 nan 0.000 0.467 259 R N -0.622 119.831 120.500 -0.078 0.000 2.237 259 R HA 0.129 4.467 4.340 -0.003 0.000 0.195 259 R C 1.732 177.970 176.300 -0.104 0.000 0.956 259 R CA 0.261 56.313 56.100 -0.079 0.000 1.029 259 R CB 0.361 30.606 30.300 -0.092 0.000 0.972 259 R HN 0.031 nan 8.270 nan 0.000 0.493 260 L N -2.419 118.705 121.223 -0.164 0.000 2.678 260 L HA 0.194 4.532 4.340 -0.003 0.000 0.187 260 L C 1.140 177.985 176.870 -0.041 0.000 1.073 260 L CA 0.664 55.404 54.840 -0.166 0.000 0.883 260 L CB -0.196 41.683 42.059 -0.299 0.000 1.501 260 L HN -0.145 nan 8.230 nan 0.000 0.488 261 Y N 0.715 121.036 120.300 0.035 0.000 2.242 261 Y HA -0.067 4.481 4.550 -0.003 0.000 0.291 261 Y C 2.649 178.559 175.900 0.017 0.000 1.137 261 Y CA 1.656 59.784 58.100 0.047 0.000 1.181 261 Y CB -1.331 37.184 38.460 0.091 0.000 0.989 261 Y HN 0.214 nan 8.280 nan 0.000 0.527 262 V N -2.659 117.341 119.914 0.143 0.000 2.809 262 V HA 0.413 4.531 4.120 -0.003 0.000 0.256 262 V C 1.002 177.108 176.094 0.020 0.000 1.080 262 V CA 1.105 63.447 62.300 0.071 0.000 1.102 262 V CB -0.824 31.030 31.823 0.051 0.000 0.705 262 V HN 0.397 nan 8.190 nan 0.000 0.475 263 G N -2.381 106.414 108.800 -0.007 0.000 2.337 263 G HA2 0.600 4.558 3.960 -0.003 0.000 0.298 263 G HA3 0.600 4.558 3.960 -0.003 0.000 0.298 263 G C -0.478 174.297 174.900 -0.209 0.000 1.335 263 G CA -0.051 44.994 45.100 -0.092 0.000 0.875 263 G HN 1.646 nan 8.290 nan 0.000 0.579 264 G N -0.997 107.441 108.800 -0.604 0.000 2.356 264 G HA2 0.665 4.623 3.960 -0.003 0.000 0.300 264 G HA3 0.665 4.623 3.960 -0.003 0.000 0.300 264 G C -3.498 170.745 174.900 -1.096 0.000 1.331 264 G CA 0.175 44.768 45.100 -0.844 0.000 0.905 264 G HN 0.859 nan 8.290 nan 0.000 0.587 265 P HA 0.526 nan 4.420 nan 0.000 0.277 265 P C -0.546 176.632 177.300 -0.204 0.000 1.240 265 P CA -0.275 62.614 63.100 -0.353 0.000 0.798 265 P CB 1.223 32.878 31.700 -0.075 0.000 0.979 266 L N 2.038 123.197 121.223 -0.107 0.000 2.313 266 L HA 0.458 4.796 4.340 -0.003 0.000 0.283 266 L C 0.379 177.247 176.870 -0.004 0.000 1.013 266 L CA -0.182 54.633 54.840 -0.040 0.000 0.816 266 L CB 1.648 43.725 42.059 0.031 0.000 1.236 266 L HN 0.275 nan 8.230 nan 0.000 0.419 267 T N 1.536 116.069 114.554 -0.036 0.000 2.841 267 T HA 0.346 4.694 4.350 -0.003 0.000 0.283 267 T C -0.224 174.453 174.700 -0.038 0.000 1.000 267 T CA -0.824 61.258 62.100 -0.029 0.000 0.977 267 T CB 1.559 70.396 68.868 -0.052 0.000 0.979 267 T HN 0.641 nan 8.240 nan 0.000 0.446 268 N N 0.578 119.272 118.700 -0.009 0.000 2.405 268 N HA 0.154 4.892 4.740 -0.003 0.000 0.269 268 N C 1.439 176.935 175.510 -0.024 0.000 1.249 268 N CA -0.353 52.692 53.050 -0.009 0.000 0.974 268 N CB 0.104 38.598 38.487 0.011 0.000 1.204 268 N HN 0.453 nan 8.380 nan 0.000 0.565 269 S N -1.069 114.626 115.700 -0.009 0.000 2.442 269 S HA -0.099 4.369 4.470 -0.003 0.000 0.236 269 S C 1.069 175.661 174.600 -0.013 0.000 1.007 269 S CA 0.691 58.887 58.200 -0.006 0.000 0.965 269 S CB -0.434 62.776 63.200 0.017 0.000 0.773 269 S HN 0.624 nan 8.310 nan 0.000 0.504 270 K N 0.660 121.054 120.400 -0.009 0.000 2.459 270 K HA 0.242 4.560 4.320 -0.003 0.000 0.193 270 K C 1.272 177.861 176.600 -0.017 0.000 1.030 270 K CA 0.394 56.674 56.287 -0.010 0.000 1.026 270 K CB -0.178 32.320 32.500 -0.003 0.000 0.809 270 K HN 0.563 nan 8.250 nan 0.000 0.504 271 G N 2.003 110.789 108.800 -0.023 0.000 2.141 271 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.242 271 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.242 271 G C -0.438 174.456 174.900 -0.011 0.000 0.982 271 G CA -0.109 44.975 45.100 -0.027 0.000 0.662 271 G HN 0.378 nan 8.290 nan 0.000 0.527 272 E N 0.329 120.529 120.200 0.000 0.000 2.331 272 E HA 0.241 4.589 4.350 -0.003 0.000 0.272 272 E C 0.436 177.052 176.600 0.026 0.000 1.036 272 E CA -0.572 55.837 56.400 0.015 0.000 0.864 272 E CB 0.779 30.492 29.700 0.021 0.000 1.035 272 E HN 0.369 nan 8.360 nan 0.000 0.408 273 N N 2.391 121.113 118.700 0.037 0.000 2.431 273 N HA -0.042 4.696 4.740 -0.003 0.000 0.265 273 N C 0.112 175.675 175.510 0.087 0.000 1.184 273 N CA -0.322 52.761 53.050 0.055 0.000 0.943 273 N CB 0.543 39.065 38.487 0.058 0.000 1.080 273 N HN 0.452 nan 8.380 nan 0.000 0.477 274 C N 3.178 122.546 119.300 0.113 0.000 2.674 274 C HA 0.483 4.941 4.460 -0.003 0.000 0.276 274 C C 1.023 176.191 174.990 0.297 0.000 1.300 274 C CA 0.867 60.004 59.018 0.199 0.000 1.732 274 C CB -1.220 26.645 27.740 0.208 0.000 2.076 274 C HN 0.939 nan 8.230 nan 0.000 0.548 275 G N -1.371 107.527 108.800 0.163 0.000 2.356 275 G HA2 0.287 4.245 3.960 -0.003 0.000 0.266 275 G HA3 0.287 4.245 3.960 -0.003 0.000 0.266 275 G C -2.152 172.766 174.900 0.031 0.000 1.312 275 G CA -0.224 44.917 45.100 0.067 0.000 0.922 275 G HN 0.220 nan 8.290 nan 0.000 0.480 276 Y N 0.491 120.663 120.300 -0.213 0.000 2.470 276 Y HA 0.750 5.298 4.550 -0.004 0.000 0.341 276 Y C 0.043 175.810 175.900 -0.221 0.000 1.021 276 Y CA -0.852 57.150 58.100 -0.163 0.000 1.025 276 Y CB 2.041 40.420 38.460 -0.135 0.000 1.266 276 Y HN 0.707 nan 8.280 nan 0.000 0.448 277 R N 4.586 124.887 120.500 -0.332 0.000 2.460 277 R HA 0.561 4.899 4.340 -0.003 0.000 0.303 277 R C -0.716 175.427 176.300 -0.262 0.000 0.968 277 R CA -0.581 55.298 56.100 -0.370 0.000 0.889 277 R CB 0.917 31.052 30.300 -0.274 0.000 1.123 277 R HN 0.899 nan 8.270 nan 0.000 0.455 278 R N 3.305 123.604 120.500 -0.334 0.000 2.668 278 R HA 0.217 4.555 4.340 -0.003 0.000 0.435 278 R C -0.627 175.529 176.300 -0.241 0.000 1.059 278 R CA -0.330 55.657 56.100 -0.189 0.000 1.073 278 R CB 0.446 30.675 30.300 -0.118 0.000 1.401 278 R HN 0.783 nan 8.270 nan 0.000 0.590 279 C N -1.915 117.200 119.300 -0.309 0.000 3.321 279 C HA 0.614 5.072 4.460 -0.003 0.000 0.363 279 C C -0.239 174.686 174.990 -0.108 0.000 1.705 279 C CA -1.509 57.373 59.018 -0.227 0.000 1.298 279 C CB 1.190 28.733 27.740 -0.328 0.000 2.086 279 C HN 0.361 nan 8.230 nan 0.000 0.438 280 R N 1.307 121.793 120.500 -0.024 0.000 2.502 280 R HA 0.462 4.800 4.340 -0.003 0.000 0.292 280 R C 0.148 176.506 176.300 0.097 0.000 0.998 280 R CA 0.927 57.067 56.100 0.066 0.000 1.056 280 R CB -0.223 30.155 30.300 0.129 0.000 0.939 280 R HN 1.206 nan 8.270 nan 0.000 0.411 281 A N 3.774 126.668 122.820 0.124 0.000 2.454 281 A HA 0.194 4.512 4.320 -0.003 0.000 0.260 281 A C 0.993 178.682 177.584 0.176 0.000 1.106 281 A CA 0.180 52.314 52.037 0.161 0.000 0.780 281 A CB 0.252 19.362 19.000 0.183 0.000 1.044 281 A HN 1.011 nan 8.150 nan 0.000 0.498 282 S N 2.054 117.871 115.700 0.195 0.000 2.489 282 S HA 0.096 4.563 4.470 -0.003 0.000 0.228 282 S C 1.047 175.749 174.600 0.169 0.000 0.995 282 S CA 0.679 58.989 58.200 0.182 0.000 0.934 282 S CB 0.115 63.429 63.200 0.189 0.000 0.771 282 S HN 1.280 nan 8.310 nan 0.000 0.522 283 G N 1.804 110.725 108.800 0.203 0.000 4.757 283 G HA2 0.525 4.483 3.960 -0.003 0.000 0.303 283 G HA3 0.525 4.483 3.960 -0.003 0.000 0.303 283 G C -0.219 174.813 174.900 0.220 0.000 1.318 283 G CA -0.134 45.089 45.100 0.206 0.000 1.020 283 G HN 0.554 nan 8.290 nan 0.000 0.589 284 V N -2.369 117.660 119.914 0.191 0.000 3.046 284 V HA 0.601 4.719 4.120 -0.003 0.000 0.316 284 V C 1.361 177.543 176.094 0.147 0.000 1.104 284 V CA -0.949 61.482 62.300 0.219 0.000 1.006 284 V CB 1.735 33.756 31.823 0.330 0.000 1.058 284 V HN 0.078 nan 8.190 nan 0.000 0.440 285 L N 2.363 123.689 121.223 0.171 0.000 2.079 285 L HA -0.052 4.285 4.340 -0.003 0.000 0.210 285 L C 2.307 179.203 176.870 0.044 0.000 1.081 285 L CA 3.094 58.014 54.840 0.135 0.000 0.752 285 L CB -0.717 41.448 42.059 0.177 0.000 0.896 285 L HN 1.095 nan 8.230 nan 0.000 0.433 286 T N -5.872 108.628 114.554 -0.090 0.000 3.129 286 T HA 0.000 4.348 4.350 -0.003 0.000 0.251 286 T C 1.559 176.206 174.700 -0.087 0.000 1.117 286 T CA 0.736 62.727 62.100 -0.182 0.000 1.034 286 T CB -0.713 67.863 68.868 -0.488 0.000 0.968 286 T HN 0.282 nan 8.240 nan 0.000 0.526 287 T N 1.906 116.447 114.554 -0.022 0.000 2.684 287 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 287 T C 2.209 176.938 174.700 0.048 0.000 1.036 287 T CA 1.703 63.826 62.100 0.038 0.000 1.148 287 T CB -0.622 68.293 68.868 0.077 0.000 0.863 287 T HN 0.530 nan 8.240 nan 0.000 0.436 288 S N -0.169 115.542 115.700 0.017 0.000 2.348 288 S HA -0.158 4.310 4.470 -0.003 0.000 0.221 288 S C 2.461 177.093 174.600 0.053 0.000 1.033 288 S CA 1.445 59.652 58.200 0.013 0.000 1.010 288 S CB -0.956 62.174 63.200 -0.118 0.000 0.891 288 S HN 0.677 nan 8.310 nan 0.000 0.442 289 C N 1.283 120.586 119.300 0.005 0.000 2.432 289 C HA 0.077 4.535 4.460 -0.003 0.000 0.277 289 C C 2.825 177.861 174.990 0.077 0.000 1.249 289 C CA 1.196 60.223 59.018 0.015 0.000 1.725 289 C CB -1.806 25.909 27.740 -0.040 0.000 2.028 289 C HN 0.708 nan 8.230 nan 0.000 0.477 290 G N 0.464 109.320 108.800 0.094 0.000 2.421 290 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 290 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 290 G C 1.514 176.510 174.900 0.160 0.000 1.171 290 G CA 1.064 46.237 45.100 0.121 0.000 0.775 290 G HN 0.594 nan 8.290 nan 0.000 0.543 291 N N 0.474 119.274 118.700 0.167 0.000 2.120 291 N HA -0.086 4.652 4.740 -0.003 0.000 0.188 291 N C 2.406 177.973 175.510 0.096 0.000 1.024 291 N CA 1.664 54.827 53.050 0.189 0.000 0.852 291 N CB -0.807 37.698 38.487 0.029 0.000 1.003 291 N HN 0.243 nan 8.380 nan 0.000 0.424 292 T N 1.819 116.429 114.554 0.094 0.000 2.708 292 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 292 T C 2.135 176.917 174.700 0.136 0.000 1.037 292 T CA 0.740 62.907 62.100 0.111 0.000 1.146 292 T CB -0.322 68.666 68.868 0.200 0.000 0.865 292 T HN 0.132 nan 8.240 nan 0.000 0.435 293 L N 0.577 121.866 121.223 0.111 0.000 2.017 293 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 293 L C 2.951 179.934 176.870 0.187 0.000 1.073 293 L CA 1.286 56.196 54.840 0.117 0.000 0.745 293 L CB -1.019 41.075 42.059 0.058 0.000 0.894 293 L HN 0.290 nan 8.230 nan 0.000 0.432 294 T N -1.351 113.327 114.554 0.206 0.000 2.777 294 T HA -0.224 4.124 4.350 -0.003 0.000 0.266 294 T C 2.015 176.906 174.700 0.319 0.000 1.040 294 T CA 1.424 63.672 62.100 0.247 0.000 1.141 294 T CB -0.438 68.598 68.868 0.279 0.000 0.868 294 T HN 0.465 nan 8.240 nan 0.000 0.444 295 C N 0.699 120.237 119.300 0.397 0.000 2.432 295 C HA -0.094 4.364 4.460 -0.003 0.000 0.277 295 C C 2.378 177.518 174.990 0.249 0.000 1.249 295 C CA 0.579 59.816 59.018 0.365 0.000 1.725 295 C CB -1.431 26.411 27.740 0.170 0.000 2.028 295 C HN 0.658 nan 8.230 nan 0.000 0.477 296 Y N 1.329 121.689 120.300 0.101 0.000 2.128 296 Y HA -0.148 4.401 4.550 -0.003 0.000 0.284 296 Y C 2.131 178.050 175.900 0.032 0.000 1.154 296 Y CA 2.352 60.487 58.100 0.059 0.000 1.149 296 Y CB -0.379 38.097 38.460 0.027 0.000 0.976 296 Y HN 0.341 nan 8.280 nan 0.000 0.505 297 I N 0.363 120.919 120.570 -0.023 0.000 2.142 297 I HA -0.336 3.832 4.170 -0.003 0.000 0.240 297 I C 2.366 178.344 176.117 -0.232 0.000 1.078 297 I CA 1.801 62.965 61.300 -0.227 0.000 1.343 297 I CB -0.442 37.437 38.000 -0.202 0.000 1.046 297 I HN 0.196 nan 8.210 nan 0.000 0.405 298 K N 0.849 121.218 120.400 -0.051 0.000 2.026 298 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 298 K C 2.272 178.907 176.600 0.059 0.000 1.048 298 K CA 1.596 57.894 56.287 0.017 0.000 0.929 298 K CB -0.311 32.293 32.500 0.174 0.000 0.713 298 K HN 0.318 nan 8.250 nan 0.000 0.439 299 A N 1.530 124.379 122.820 0.048 0.000 1.898 299 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 299 A C 2.126 179.762 177.584 0.087 0.000 1.181 299 A CA 1.380 53.489 52.037 0.120 0.000 0.620 299 A CB -0.434 18.702 19.000 0.227 0.000 0.819 299 A HN 0.218 nan 8.150 nan 0.000 0.442 300 R N -0.416 120.002 120.500 -0.137 0.000 2.081 300 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 300 R C 2.297 178.542 176.300 -0.092 0.000 1.131 300 R CA 1.403 57.387 56.100 -0.193 0.000 0.960 300 R CB -0.381 29.613 30.300 -0.511 0.000 0.856 300 R HN 0.438 nan 8.270 nan 0.000 0.436 301 A N 0.606 123.375 122.820 -0.084 0.000 1.902 301 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 301 A C 2.314 179.959 177.584 0.101 0.000 1.181 301 A CA 1.631 53.683 52.037 0.026 0.000 0.623 301 A CB -0.706 18.307 19.000 0.022 0.000 0.818 301 A HN 0.527 nan 8.150 nan 0.000 0.443 302 A N -1.176 121.722 122.820 0.129 0.000 1.969 302 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 302 A C 2.241 179.863 177.584 0.064 0.000 1.169 302 A CA 1.529 53.517 52.037 -0.081 0.000 0.635 302 A CB -1.189 17.422 19.000 -0.648 0.000 0.810 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 C N -0.830 118.610 119.300 0.232 0.000 2.425 303 C HA -0.086 4.372 4.460 -0.003 0.000 0.277 303 C C 2.894 177.912 174.990 0.046 0.000 1.280 303 C CA 1.136 60.305 59.018 0.251 0.000 1.744 303 C CB -1.271 26.570 27.740 0.169 0.000 1.989 303 C HN 0.611 nan 8.230 nan 0.000 0.491 304 R N 1.004 121.443 120.500 -0.102 0.000 2.062 304 R HA -0.037 4.301 4.340 -0.003 0.000 0.229 304 R C 2.449 178.520 176.300 -0.381 0.000 1.128 304 R CA 1.481 57.395 56.100 -0.309 0.000 0.960 304 R CB -0.559 29.401 30.300 -0.566 0.000 0.855 304 R HN 0.503 nan 8.270 nan 0.000 0.432 305 A N 1.387 124.005 122.820 -0.336 0.000 1.940 305 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 305 A C 2.244 179.810 177.584 -0.031 0.000 1.176 305 A CA 1.772 53.748 52.037 -0.101 0.000 0.631 305 A CB -0.494 18.500 19.000 -0.011 0.000 0.814 305 A HN 0.400 nan 8.150 nan 0.000 0.446 306 A N -1.835 120.983 122.820 -0.003 0.000 2.208 306 A HA 0.405 4.723 4.320 -0.003 0.000 0.209 306 A C 1.807 179.411 177.584 0.034 0.000 1.161 306 A CA 1.191 53.255 52.037 0.045 0.000 0.782 306 A CB -0.953 18.137 19.000 0.151 0.000 0.816 306 A HN 1.918 nan 8.150 nan 0.000 0.477 307 G N -0.627 108.180 108.800 0.011 0.000 2.198 307 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 307 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 307 G C 0.043 174.956 174.900 0.022 0.000 1.025 307 G CA 0.344 45.451 45.100 0.011 0.000 0.769 307 G HN 0.470 nan 8.290 nan 0.000 0.507 308 L N 0.110 121.357 121.223 0.039 0.000 2.416 308 L HA 0.323 4.661 4.340 -0.003 0.000 0.272 308 L C 0.559 177.443 176.870 0.025 0.000 1.161 308 L CA -0.266 54.601 54.840 0.045 0.000 0.845 308 L CB 0.692 42.801 42.059 0.084 0.000 1.119 308 L HN 0.151 nan 8.230 nan 0.000 0.464 309 Q N 2.349 122.158 119.800 0.015 0.000 2.293 309 Q HA 0.143 4.481 4.340 -0.003 0.000 0.261 309 Q C -0.429 175.565 176.000 -0.011 0.000 0.960 309 Q CA -0.585 55.219 55.803 0.001 0.000 0.882 309 Q CB 1.530 30.265 28.738 -0.004 0.000 1.275 309 Q HN 0.530 nan 8.270 nan 0.000 0.445 310 D N 0.866 121.258 120.400 -0.013 0.000 2.737 310 D HA -0.170 4.468 4.640 -0.003 0.000 0.238 310 D C -1.101 175.182 176.300 -0.029 0.000 1.157 310 D CA 0.251 54.236 54.000 -0.024 0.000 0.694 310 D CB -0.911 39.865 40.800 -0.039 0.000 1.021 310 D HN 0.550 nan 8.370 nan 0.000 0.420 311 C N 1.028 120.321 119.300 -0.013 0.000 2.593 311 C HA 0.495 4.953 4.460 -0.003 0.000 0.409 311 C C 0.993 175.980 174.990 -0.006 0.000 1.304 311 C CA -0.283 58.726 59.018 -0.015 0.000 2.007 311 C CB 0.676 28.418 27.740 0.003 0.000 2.614 311 C HN 0.447 nan 8.230 nan 0.000 0.585 312 T N 5.725 120.269 114.554 -0.018 0.000 2.779 312 T HA 0.498 4.846 4.350 -0.003 0.000 0.280 312 T C -0.233 174.506 174.700 0.065 0.000 0.987 312 T CA -0.180 61.936 62.100 0.026 0.000 0.966 312 T CB 0.690 69.528 68.868 -0.050 0.000 0.933 312 T HN 0.528 nan 8.240 nan 0.000 0.442 313 M N 3.330 123.017 119.600 0.146 0.000 2.528 313 M HA 0.581 5.059 4.480 -0.003 0.000 0.321 313 M C -1.303 175.095 176.300 0.163 0.000 1.153 313 M CA -1.070 54.299 55.300 0.115 0.000 0.951 313 M CB 2.221 34.891 32.600 0.116 0.000 1.705 313 M HN 0.331 nan 8.290 nan 0.000 0.451 314 L N 3.293 124.540 121.223 0.039 0.000 2.372 314 L HA 0.631 4.969 4.340 -0.003 0.000 0.274 314 L C -1.452 175.342 176.870 -0.128 0.000 0.988 314 L CA -0.439 54.326 54.840 -0.124 0.000 0.833 314 L CB 1.753 43.681 42.059 -0.218 0.000 1.236 314 L HN 0.469 nan 8.230 nan 0.000 0.410 315 V N 3.907 123.736 119.914 -0.142 0.000 2.487 315 V HA 0.483 4.601 4.120 -0.003 0.000 0.298 315 V C -0.684 175.214 176.094 -0.328 0.000 1.028 315 V CA -0.487 61.741 62.300 -0.121 0.000 0.860 315 V CB 1.652 33.508 31.823 0.054 0.000 0.991 315 V HN 0.836 nan 8.190 nan 0.000 0.427 316 C N 4.850 123.909 119.300 -0.402 0.000 2.653 316 C HA 0.736 5.194 4.460 -0.003 0.000 0.291 316 C C 1.215 176.057 174.990 -0.246 0.000 1.064 316 C CA 0.116 58.684 59.018 -0.750 0.000 1.469 316 C CB -0.302 26.841 27.740 -0.996 0.000 1.861 316 C HN 1.378 nan 8.230 nan 0.000 0.434 317 G N 4.434 113.233 108.800 -0.002 0.000 2.591 317 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.298 317 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.298 317 G C 0.803 175.556 174.900 -0.246 0.000 1.195 317 G CA 0.988 46.083 45.100 -0.008 0.000 0.989 317 G HN 0.739 nan 8.290 nan 0.000 0.551 318 D N 1.320 121.489 120.400 -0.385 0.000 2.349 318 D HA 0.085 4.723 4.640 -0.003 0.000 0.224 318 D C 0.462 176.631 176.300 -0.218 0.000 1.029 318 D CA 0.909 54.512 54.000 -0.663 0.000 0.879 318 D CB -0.170 40.174 40.800 -0.760 0.000 0.906 318 D HN 0.458 nan 8.370 nan 0.000 0.528 319 D N 0.521 120.843 120.400 -0.129 0.000 2.264 319 D HA 0.298 4.936 4.640 -0.003 0.000 0.250 319 D C -0.998 175.276 176.300 -0.042 0.000 1.113 319 D CA -0.535 53.431 54.000 -0.056 0.000 0.871 319 D CB 1.199 41.952 40.800 -0.079 0.000 1.167 319 D HN 0.040 nan 8.370 nan 0.000 0.447 320 L N 4.699 125.942 121.223 0.033 0.000 2.409 320 L HA 0.427 4.765 4.340 -0.003 0.000 0.272 320 L C -1.634 175.226 176.870 -0.016 0.000 0.980 320 L CA -0.575 54.292 54.840 0.044 0.000 0.826 320 L CB 1.931 44.099 42.059 0.181 0.000 1.268 320 L HN 0.129 nan 8.230 nan 0.000 0.407 321 V N 5.125 124.981 119.914 -0.096 0.000 2.680 321 V HA 0.735 4.853 4.120 -0.003 0.000 0.309 321 V C -0.757 175.168 176.094 -0.282 0.000 1.052 321 V CA -0.704 61.481 62.300 -0.192 0.000 0.908 321 V CB 2.130 33.884 31.823 -0.116 0.000 1.001 321 V HN 0.524 nan 8.190 nan 0.000 0.431 322 V N 5.373 124.938 119.914 -0.582 0.000 2.638 322 V HA 0.570 4.688 4.120 -0.003 0.000 0.306 322 V C -0.611 175.226 176.094 -0.427 0.000 1.052 322 V CA -0.396 61.552 62.300 -0.587 0.000 0.885 322 V CB 1.982 33.184 31.823 -1.034 0.000 0.999 322 V HN 0.707 nan 8.190 nan 0.000 0.424 323 I N 4.991 125.458 120.570 -0.171 0.000 2.436 323 I HA 0.703 4.871 4.170 -0.003 0.000 0.289 323 I C -0.048 176.017 176.117 -0.087 0.000 1.010 323 I CA -0.310 60.951 61.300 -0.065 0.000 1.098 323 I CB 1.648 39.673 38.000 0.042 0.000 1.266 323 I HN 0.894 nan 8.210 nan 0.000 0.434 324 C N 2.588 121.838 119.300 -0.084 0.000 3.318 324 C HA 0.582 5.040 4.460 -0.003 0.000 0.329 324 C C -0.578 174.352 174.990 -0.100 0.000 1.449 324 C CA -0.898 58.080 59.018 -0.068 0.000 1.397 324 C CB 1.885 29.622 27.740 -0.004 0.000 1.810 324 C HN 0.623 nan 8.230 nan 0.000 0.449 325 E N 1.821 121.978 120.200 -0.071 0.000 2.259 325 E HA 0.272 4.620 4.350 -0.003 0.000 0.281 325 E C 0.072 176.656 176.600 -0.026 0.000 1.037 325 E CA 0.478 56.835 56.400 -0.072 0.000 0.854 325 E CB 1.677 31.343 29.700 -0.057 0.000 1.051 325 E HN 0.719 nan 8.360 nan 0.000 0.409 326 S N 1.881 117.575 115.700 -0.011 0.000 2.562 326 S HA 0.221 4.689 4.470 -0.003 0.000 0.281 326 S C 0.635 175.255 174.600 0.033 0.000 1.333 326 S CA 0.123 58.360 58.200 0.061 0.000 1.052 326 S CB 0.601 63.883 63.200 0.137 0.000 0.884 326 S HN 0.534 nan 8.310 nan 0.000 0.506 327 A N 3.561 126.408 122.820 0.045 0.000 2.430 327 A HA 0.644 4.962 4.320 -0.003 0.000 0.243 327 A C 0.962 178.558 177.584 0.021 0.000 1.254 327 A CA 0.320 52.371 52.037 0.023 0.000 0.914 327 A CB -0.868 18.145 19.000 0.022 0.000 0.998 327 A HN 1.849 nan 8.150 nan 0.000 0.515 328 G N -2.043 106.775 108.800 0.029 0.000 2.515 328 G HA2 0.058 4.016 3.960 -0.003 0.000 0.686 328 G HA3 0.058 4.016 3.960 -0.003 0.000 0.686 328 G C 0.397 175.320 174.900 0.038 0.000 1.274 328 G CA -0.468 44.635 45.100 0.005 0.000 0.874 328 G HN 0.509 nan 8.290 nan 0.000 0.631 329 V N 0.775 120.686 119.914 -0.004 0.000 2.237 329 V HA -0.175 3.943 4.120 -0.003 0.000 0.245 329 V C 2.914 179.049 176.094 0.068 0.000 1.046 329 V CA 2.678 65.001 62.300 0.038 0.000 1.007 329 V CB -0.552 31.251 31.823 -0.032 0.000 0.638 329 V HN 0.726 nan 8.190 nan 0.000 0.445 330 Q N -0.280 119.539 119.800 0.032 0.000 2.119 330 Q HA -0.199 4.139 4.340 -0.003 0.000 0.201 330 Q C 2.204 178.221 176.000 0.028 0.000 0.972 330 Q CA 1.424 57.244 55.803 0.028 0.000 0.847 330 Q CB -0.305 28.441 28.738 0.014 0.000 0.903 330 Q HN 0.710 nan 8.270 nan 0.000 0.433 331 E N 0.975 121.191 120.200 0.028 0.000 2.038 331 E HA -0.167 4.181 4.350 -0.003 0.000 0.195 331 E C 1.719 178.337 176.600 0.030 0.000 1.000 331 E CA 1.385 57.800 56.400 0.025 0.000 0.803 331 E CB -0.137 29.576 29.700 0.023 0.000 0.750 331 E HN 0.285 nan 8.360 nan 0.000 0.448 332 D N -0.001 120.434 120.400 0.058 0.000 2.097 332 D HA -0.135 4.503 4.640 -0.003 0.000 0.195 332 D C 1.851 178.156 176.300 0.008 0.000 0.989 332 D CA 1.545 55.578 54.000 0.054 0.000 0.827 332 D CB -0.422 40.466 40.800 0.148 0.000 0.966 332 D HN 0.214 nan 8.370 nan 0.000 0.456 333 A N 0.846 123.685 122.820 0.032 0.000 1.933 333 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 333 A C 2.280 179.855 177.584 -0.014 0.000 1.175 333 A CA 2.171 54.211 52.037 0.004 0.000 0.628 333 A CB -0.611 18.407 19.000 0.029 0.000 0.814 333 A HN 0.242 nan 8.150 nan 0.000 0.444 334 A N 0.234 123.053 122.820 -0.002 0.000 1.897 334 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 334 A C 2.501 180.079 177.584 -0.009 0.000 1.181 334 A CA 2.084 54.119 52.037 -0.004 0.000 0.620 334 A CB -0.923 18.078 19.000 0.003 0.000 0.821 334 A HN 0.978 nan 8.150 nan 0.000 0.443 335 S N -0.348 115.345 115.700 -0.013 0.000 2.382 335 S HA -0.134 4.334 4.470 -0.003 0.000 0.228 335 S C 1.809 176.390 174.600 -0.033 0.000 1.027 335 S CA 1.477 59.670 58.200 -0.010 0.000 0.991 335 S CB -0.507 62.691 63.200 -0.004 0.000 0.823 335 S HN 0.366 nan 8.310 nan 0.000 0.469 336 L N 1.733 122.889 121.223 -0.110 0.000 2.156 336 L HA 0.219 4.557 4.340 -0.003 0.000 0.208 336 L C 2.571 179.412 176.870 -0.047 0.000 1.095 336 L CA 1.339 56.050 54.840 -0.216 0.000 0.770 336 L CB -0.715 41.117 42.059 -0.380 0.000 0.914 336 L HN 0.214 nan 8.230 nan 0.000 0.439 337 R N -0.725 119.762 120.500 -0.022 0.000 2.096 337 R HA -0.081 4.257 4.340 -0.003 0.000 0.235 337 R C 2.214 178.525 176.300 0.018 0.000 1.127 337 R CA 1.231 57.337 56.100 0.010 0.000 0.968 337 R CB -0.550 29.750 30.300 -0.000 0.000 0.861 337 R HN 0.476 nan 8.270 nan 0.000 0.440 338 A N 0.644 123.472 122.820 0.013 0.000 1.930 338 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 338 A C 1.932 179.513 177.584 -0.004 0.000 1.175 338 A CA 0.893 52.930 52.037 -0.000 0.000 0.627 338 A CB -0.570 18.434 19.000 0.005 0.000 0.815 338 A HN 0.366 nan 8.150 nan 0.000 0.443 339 F N 1.390 121.274 119.950 -0.110 0.000 2.095 339 F HA -0.177 4.347 4.527 -0.004 0.000 0.298 339 F C 2.444 178.155 175.800 -0.148 0.000 1.104 339 F CA 2.343 60.265 58.000 -0.130 0.000 1.232 339 F CB -0.539 38.366 39.000 -0.157 0.000 0.987 339 F HN 0.203 nan 8.300 nan 0.000 0.475 340 T N 0.054 114.657 114.554 0.081 0.000 2.746 340 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 340 T C 1.700 176.362 174.700 -0.064 0.000 1.039 340 T CA 1.790 63.946 62.100 0.094 0.000 1.142 340 T CB -0.340 68.671 68.868 0.238 0.000 0.866 340 T HN 0.394 nan 8.240 nan 0.000 0.444 341 E N 0.954 121.102 120.200 -0.087 0.000 2.077 341 E HA -0.071 4.277 4.350 -0.003 0.000 0.193 341 E C 2.551 179.004 176.600 -0.245 0.000 0.989 341 E CA 1.022 57.348 56.400 -0.123 0.000 0.800 341 E CB -0.217 29.429 29.700 -0.090 0.000 0.746 341 E HN 0.479 nan 8.360 nan 0.000 0.452 342 A N 1.175 123.786 122.820 -0.350 0.000 1.877 342 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 342 A C 2.161 179.261 177.584 -0.807 0.000 1.186 342 A CA 1.283 52.960 52.037 -0.601 0.000 0.620 342 A CB -0.328 18.352 19.000 -0.534 0.000 0.822 342 A HN 0.121 nan 8.150 nan 0.000 0.443 343 M N -0.225 119.004 119.600 -0.617 0.000 2.149 343 M HA -0.114 4.364 4.480 -0.003 0.000 0.261 343 M C 2.164 178.365 176.300 -0.164 0.000 1.064 343 M CA 1.991 57.058 55.300 -0.388 0.000 1.102 343 M CB -1.893 30.390 32.600 -0.530 0.000 1.369 343 M HN 0.457 nan 8.290 nan 0.000 0.408 344 T N 0.136 114.601 114.554 -0.148 0.000 2.737 344 T HA -0.101 4.247 4.350 -0.003 0.000 0.265 344 T C 1.968 176.607 174.700 -0.100 0.000 1.038 344 T CA 1.082 63.142 62.100 -0.067 0.000 1.144 344 T CB -0.192 68.647 68.868 -0.048 0.000 0.866 344 T HN 0.379 nan 8.240 nan 0.000 0.434 345 R N 0.170 120.547 120.500 -0.205 0.000 2.105 345 R HA -0.093 4.245 4.340 -0.003 0.000 0.239 345 R C 1.762 178.015 176.300 -0.078 0.000 1.135 345 R CA 1.271 57.259 56.100 -0.187 0.000 0.967 345 R CB -0.373 29.752 30.300 -0.292 0.000 0.861 345 R HN 0.434 nan 8.270 nan 0.000 0.442 346 Y N 0.246 120.492 120.300 -0.089 0.000 2.553 346 Y HA 0.079 4.628 4.550 -0.003 0.000 0.303 346 Y C 0.816 176.665 175.900 -0.085 0.000 1.194 346 Y CA -0.322 57.714 58.100 -0.106 0.000 1.305 346 Y CB -0.380 38.039 38.460 -0.069 0.000 1.045 346 Y HN -0.033 nan 8.280 nan 0.000 0.514 347 S N 0.045 115.786 115.700 0.068 0.000 3.866 347 S HA -0.063 4.405 4.470 -0.003 0.000 0.427 347 S C -0.096 174.528 174.600 0.040 0.000 0.891 347 S CA 0.448 58.674 58.200 0.043 0.000 1.275 347 S CB -1.394 61.819 63.200 0.022 0.000 0.872 347 S HN 0.758 nan 8.310 nan 0.000 0.562 348 A N 2.256 125.119 122.820 0.070 0.000 3.399 348 A HA 0.576 4.894 4.320 -0.003 0.000 0.262 348 A C -2.480 175.235 177.584 0.218 0.000 1.145 348 A CA -0.648 51.465 52.037 0.127 0.000 0.916 348 A CB 0.953 20.061 19.000 0.179 0.000 1.360 348 A HN 0.423 nan 8.150 nan 0.000 0.628 349 P HA 0.411 nan 4.420 nan 0.000 0.274 349 P C -2.934 174.417 177.300 0.084 0.000 1.246 349 P CA -1.281 61.888 63.100 0.115 0.000 0.795 349 P CB 0.673 32.369 31.700 -0.006 0.000 1.006 350 P HA 0.158 nan 4.420 nan 0.000 0.282 350 P C 0.605 177.835 177.300 -0.116 0.000 1.259 350 P CA -0.084 62.900 63.100 -0.193 0.000 0.826 350 P CB 0.941 32.485 31.700 -0.260 0.000 1.064 351 G N 1.030 109.758 108.800 -0.120 0.000 2.629 351 G HA2 -0.008 3.949 3.960 -0.003 0.000 0.213 351 G HA3 -0.008 3.949 3.960 -0.003 0.000 0.213 351 G C -0.101 174.754 174.900 -0.074 0.000 1.425 351 G CA 0.085 45.141 45.100 -0.073 0.000 0.929 351 G HN 0.483 nan 8.290 nan 0.000 0.527 352 D N 2.318 122.676 120.400 -0.070 0.000 2.383 352 D HA 0.267 4.905 4.640 -0.003 0.000 0.252 352 D C -2.174 174.083 176.300 -0.071 0.000 1.166 352 D CA -0.669 53.299 54.000 -0.054 0.000 0.879 352 D CB 1.293 42.071 40.800 -0.036 0.000 1.164 352 D HN -0.018 nan 8.370 nan 0.000 0.462 353 P HA 0.112 nan 4.420 nan 0.000 0.269 353 P C -2.370 174.925 177.300 -0.008 0.000 1.209 353 P CA -0.980 62.107 63.100 -0.022 0.000 0.776 353 P CB -0.180 31.519 31.700 -0.002 0.000 0.876 354 P HA 0.115 nan 4.420 nan 0.000 0.275 354 P C -0.805 176.490 177.300 -0.008 0.000 1.228 354 P CA 0.067 63.196 63.100 0.049 0.000 0.786 354 P CB 0.624 32.395 31.700 0.119 0.000 0.927 355 Q N 2.156 121.965 119.800 0.015 0.000 2.340 355 Q HA 0.447 4.785 4.340 -0.003 0.000 0.268 355 Q C -2.444 173.549 176.000 -0.011 0.000 1.031 355 Q CA -2.313 53.487 55.803 -0.004 0.000 0.804 355 Q CB 1.450 30.198 28.738 0.017 0.000 1.286 355 Q HN 0.319 nan 8.270 nan 0.000 0.448 356 P HA 0.103 nan 4.420 nan 0.000 0.271 356 P C -0.559 176.614 177.300 -0.212 0.000 1.216 356 P CA 0.073 63.087 63.100 -0.143 0.000 0.771 356 P CB 0.820 32.429 31.700 -0.152 0.000 0.864 357 E N 2.090 122.123 120.200 -0.277 0.000 2.222 357 E HA 0.219 4.567 4.350 -0.003 0.000 0.267 357 E C -0.507 175.911 176.600 -0.303 0.000 0.884 357 E CA -0.397 55.884 56.400 -0.199 0.000 0.764 357 E CB 1.473 31.156 29.700 -0.027 0.000 1.169 357 E HN 0.470 nan 8.360 nan 0.000 0.413 358 Y N -0.197 120.252 120.300 0.248 0.000 2.531 358 Y HA 0.156 4.705 4.550 -0.002 0.000 0.249 358 Y C 0.329 176.480 175.900 0.419 0.000 1.168 358 Y CA -0.380 57.928 58.100 0.347 0.000 1.226 358 Y CB 1.073 39.643 38.460 0.183 0.000 1.177 358 Y HN 0.273 nan 8.280 nan 0.000 0.527 359 D N 0.361 120.920 120.400 0.266 0.000 2.593 359 D HA 0.110 4.748 4.640 -0.003 0.000 0.251 359 D C 0.588 176.651 176.300 -0.395 0.000 1.140 359 D CA -0.377 53.631 54.000 0.014 0.000 0.855 359 D CB 1.982 42.800 40.800 0.031 0.000 1.267 359 D HN 0.097 nan 8.370 nan 0.000 0.532 360 L N 4.123 124.767 121.223 -0.965 0.000 2.127 360 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 360 L C 1.492 178.057 176.870 -0.509 0.000 1.089 360 L CA 1.972 56.115 54.840 -1.161 0.000 0.757 360 L CB -0.342 40.876 42.059 -1.401 0.000 0.899 360 L HN 0.404 nan 8.230 nan 0.000 0.434 361 E N -0.561 119.440 120.200 -0.331 0.000 2.333 361 E HA -0.105 4.243 4.350 -0.003 0.000 0.198 361 E C 1.881 178.400 176.600 -0.135 0.000 1.007 361 E CA 0.899 57.187 56.400 -0.187 0.000 0.845 361 E CB -0.243 29.386 29.700 -0.119 0.000 0.766 361 E HN 0.529 nan 8.360 nan 0.000 0.507 362 L N 0.064 121.206 121.223 -0.135 0.000 2.607 362 L HA 0.247 4.585 4.340 -0.003 0.000 0.228 362 L C 0.270 177.100 176.870 -0.066 0.000 1.123 362 L CA -0.195 54.601 54.840 -0.073 0.000 0.890 362 L CB 0.146 42.184 42.059 -0.036 0.000 1.103 362 L HN -0.002 nan 8.230 nan 0.000 0.468 363 I N 0.108 120.616 120.570 -0.104 0.000 2.342 363 I HA 0.145 4.313 4.170 -0.003 0.000 0.291 363 I C -0.031 176.054 176.117 -0.053 0.000 1.010 363 I CA 0.116 61.373 61.300 -0.071 0.000 1.308 363 I CB 1.469 39.410 38.000 -0.098 0.000 1.400 363 I HN -0.092 nan 8.210 nan 0.000 0.488 364 T N 4.852 119.393 114.554 -0.022 0.000 2.770 364 T HA 0.480 4.828 4.350 -0.003 0.000 0.283 364 T C -0.338 174.363 174.700 0.002 0.000 0.988 364 T CA -0.651 61.446 62.100 -0.006 0.000 0.957 364 T CB 1.041 69.911 68.868 0.003 0.000 0.930 364 T HN 0.717 nan 8.240 nan 0.000 0.443 365 S N 0.734 116.437 115.700 0.005 0.000 2.572 365 S HA 0.413 4.881 4.470 -0.003 0.000 0.274 365 S C 0.050 174.661 174.600 0.018 0.000 1.150 365 S CA -0.862 57.337 58.200 -0.003 0.000 0.944 365 S CB 0.404 63.581 63.200 -0.038 0.000 1.071 365 S HN 0.932 nan 8.310 nan 0.000 0.479 366 C N 2.361 121.674 119.300 0.021 0.000 4.167 366 C HA -0.165 4.293 4.460 -0.003 0.000 0.302 366 C C 1.539 176.605 174.990 0.126 0.000 1.384 366 C CA 0.662 59.718 59.018 0.063 0.000 2.041 366 C CB -3.357 24.409 27.740 0.042 0.000 1.303 366 C HN 1.684 nan 8.230 nan 0.000 0.718 367 S N -2.587 113.172 115.700 0.098 0.000 2.981 367 S HA -0.213 4.255 4.470 -0.003 0.000 0.274 367 S C 0.322 174.985 174.600 0.105 0.000 1.297 367 S CA 1.529 59.788 58.200 0.098 0.000 1.266 367 S CB -0.872 62.401 63.200 0.122 0.000 1.542 367 S HN 1.059 nan 8.310 nan 0.000 0.674 368 S N 2.315 118.093 115.700 0.130 0.000 2.566 368 S HA 0.718 5.186 4.470 -0.003 0.000 0.298 368 S C -0.285 174.361 174.600 0.076 0.000 1.083 368 S CA -0.888 57.414 58.200 0.171 0.000 0.978 368 S CB 1.614 65.001 63.200 0.312 0.000 1.073 368 S HN 0.580 nan 8.310 nan 0.000 0.491 369 N N -0.319 118.411 118.700 0.051 0.000 2.321 369 N HA 0.441 5.179 4.740 -0.003 0.000 0.290 369 N C -1.262 174.204 175.510 -0.072 0.000 1.212 369 N CA -0.634 52.401 53.050 -0.026 0.000 0.767 369 N CB 1.021 39.479 38.487 -0.048 0.000 1.494 369 N HN 0.300 nan 8.380 nan 0.000 0.479 370 V N 0.528 120.369 119.914 -0.123 0.000 2.637 370 V HA 0.319 4.437 4.120 -0.003 0.000 0.296 370 V C 0.608 176.571 176.094 -0.220 0.000 1.046 370 V CA 0.099 62.298 62.300 -0.168 0.000 1.066 370 V CB 0.792 32.525 31.823 -0.151 0.000 0.968 370 V HN 0.851 nan 8.190 nan 0.000 0.483 371 S N 3.003 118.470 115.700 -0.388 0.000 2.697 371 S HA 0.817 5.285 4.470 -0.003 0.000 0.289 371 S C -1.175 173.237 174.600 -0.313 0.000 1.149 371 S CA -0.530 57.455 58.200 -0.358 0.000 0.850 371 S CB 2.106 65.070 63.200 -0.393 0.000 1.151 371 S HN 0.426 nan 8.310 nan 0.000 0.491 372 V N 1.664 121.492 119.914 -0.144 0.000 2.540 372 V HA 0.912 5.030 4.120 -0.003 0.000 0.302 372 V C 0.314 176.333 176.094 -0.125 0.000 1.035 372 V CA -0.220 61.938 62.300 -0.238 0.000 0.873 372 V CB 0.888 32.463 31.823 -0.414 0.000 0.992 372 V HN 1.078 nan 8.190 nan 0.000 0.428 373 A N 3.448 126.093 122.820 -0.291 0.000 2.539 373 A HA 0.979 5.297 4.320 -0.003 0.000 0.272 373 A C -1.288 175.839 177.584 -0.762 0.000 1.286 373 A CA -0.528 51.195 52.037 -0.523 0.000 0.792 373 A CB 1.569 20.032 19.000 -0.896 0.000 1.355 373 A HN 0.912 nan 8.150 nan 0.000 0.472 374 H N -0.328 118.487 119.070 -0.426 0.000 2.851 374 H HA 0.474 5.028 4.556 -0.004 0.000 0.372 374 H C -0.944 174.287 175.328 -0.162 0.000 1.158 374 H CA -0.396 55.470 56.048 -0.304 0.000 1.159 374 H CB 1.387 30.923 29.762 -0.378 0.000 1.757 374 H HN 0.798 nan 8.280 nan 0.000 0.546 375 D N 0.585 121.019 120.400 0.057 0.000 2.440 375 D HA 0.122 4.759 4.640 -0.003 0.000 0.269 375 D C 1.620 178.060 176.300 0.234 0.000 1.249 375 D CA -0.311 53.756 54.000 0.112 0.000 1.055 375 D CB 0.024 40.852 40.800 0.046 0.000 1.104 375 D HN 0.626 nan 8.370 nan 0.000 0.561 376 G N -1.466 107.414 108.800 0.133 0.000 2.471 376 G HA2 0.024 3.982 3.960 -0.003 0.000 0.219 376 G HA3 0.024 3.982 3.960 -0.003 0.000 0.219 376 G C 1.210 176.164 174.900 0.089 0.000 1.125 376 G CA 0.721 45.862 45.100 0.068 0.000 0.775 376 G HN 0.635 nan 8.290 nan 0.000 0.548 377 A N -0.606 122.270 122.820 0.093 0.000 2.275 377 A HA 0.506 4.824 4.320 -0.003 0.000 0.212 377 A C 1.898 179.533 177.584 0.085 0.000 1.201 377 A CA 1.149 53.229 52.037 0.072 0.000 0.843 377 A CB -0.217 18.813 19.000 0.050 0.000 0.873 377 A HN 1.469 nan 8.150 nan 0.000 0.492 378 G N -0.349 108.530 108.800 0.132 0.000 2.141 378 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 378 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 378 G C 0.196 175.181 174.900 0.141 0.000 0.982 378 G CA 0.432 45.593 45.100 0.102 0.000 0.662 378 G HN 0.690 nan 8.290 nan 0.000 0.527 379 K N 0.808 121.269 120.400 0.103 0.000 2.298 379 K HA 0.405 4.723 4.320 -0.003 0.000 0.280 379 K C 0.900 177.491 176.600 -0.015 0.000 1.032 379 K CA -0.724 55.598 56.287 0.059 0.000 0.958 379 K CB 0.304 32.822 32.500 0.030 0.000 0.978 379 K HN 0.319 nan 8.250 nan 0.000 0.472 380 R N 1.902 122.342 120.500 -0.099 0.000 2.522 380 R HA 0.082 4.420 4.340 -0.003 0.000 0.284 380 R C -0.666 175.431 176.300 -0.337 0.000 1.032 380 R CA -0.158 55.702 56.100 -0.400 0.000 1.049 380 R CB 0.587 30.652 30.300 -0.392 0.000 0.956 380 R HN 0.255 nan 8.270 nan 0.000 0.422 381 V N 4.928 124.581 119.914 -0.435 0.000 2.483 381 V HA 0.243 4.361 4.120 -0.003 0.000 0.297 381 V C -0.882 175.063 176.094 -0.248 0.000 1.027 381 V CA -0.903 61.257 62.300 -0.234 0.000 0.855 381 V CB 1.177 32.908 31.823 -0.153 0.000 0.995 381 V HN 0.578 nan 8.190 nan 0.000 0.424 382 Y N 5.278 125.571 120.300 -0.011 0.000 2.299 382 Y HA 0.654 5.202 4.550 -0.003 0.000 0.326 382 Y C 0.042 176.010 175.900 0.113 0.000 1.164 382 Y CA -0.182 57.921 58.100 0.004 0.000 1.234 382 Y CB 1.170 39.593 38.460 -0.061 0.000 1.219 382 Y HN 0.743 nan 8.280 nan 0.000 0.497 383 Y N -0.576 119.774 120.300 0.085 0.000 2.638 383 Y HA 0.723 5.271 4.550 -0.003 0.000 0.335 383 Y C -2.189 173.773 175.900 0.104 0.000 1.155 383 Y CA -2.097 56.046 58.100 0.070 0.000 1.046 383 Y CB 0.769 39.241 38.460 0.020 0.000 1.303 383 Y HN 0.418 nan 8.280 nan 0.000 0.460 384 L N 2.376 123.662 121.223 0.105 0.000 2.307 384 L HA 0.715 5.053 4.340 -0.003 0.000 0.282 384 L C 0.207 177.281 176.870 0.340 0.000 1.051 384 L CA -0.381 54.519 54.840 0.100 0.000 0.804 384 L CB 1.833 43.984 42.059 0.152 0.000 1.197 384 L HN 0.975 nan 8.230 nan 0.000 0.431 385 T N 2.572 117.281 114.554 0.258 0.000 2.804 385 T HA 0.820 5.168 4.350 -0.003 0.000 0.290 385 T C -1.123 173.720 174.700 0.238 0.000 1.099 385 T CA -0.647 61.688 62.100 0.392 0.000 1.011 385 T CB 1.668 70.746 68.868 0.351 0.000 1.291 385 T HN 0.787 nan 8.240 nan 0.000 0.523 386 R N 0.472 121.029 120.500 0.095 0.000 2.747 386 R HA 0.490 4.828 4.340 -0.003 0.000 0.272 386 R C -1.409 174.723 176.300 -0.280 0.000 1.032 386 R CA -1.013 55.020 56.100 -0.111 0.000 0.896 386 R CB 0.461 30.615 30.300 -0.244 0.000 1.253 386 R HN 0.522 nan 8.270 nan 0.000 0.461 387 D N 1.447 121.680 120.400 -0.277 0.000 2.450 387 D HA 0.064 4.702 4.640 -0.003 0.000 0.247 387 D C -1.439 174.484 176.300 -0.627 0.000 1.162 387 D CA -1.354 52.429 54.000 -0.360 0.000 0.879 387 D CB 1.316 41.992 40.800 -0.207 0.000 1.163 387 D HN 0.326 nan 8.370 nan 0.000 0.472 388 P HA 0.036 nan 4.420 nan 0.000 0.249 388 P C 1.085 178.059 177.300 -0.544 0.000 1.229 388 P CA 0.127 62.546 63.100 -1.135 0.000 0.788 388 P CB 0.316 31.217 31.700 -1.331 0.000 1.072 389 T N -0.559 113.790 114.554 -0.340 0.000 2.674 389 T HA -0.123 4.225 4.350 -0.003 0.000 0.265 389 T C 1.740 176.367 174.700 -0.121 0.000 1.039 389 T CA 2.225 64.222 62.100 -0.171 0.000 1.150 389 T CB -1.092 67.721 68.868 -0.093 0.000 0.864 389 T HN 0.179 nan 8.240 nan 0.000 0.427 390 T N 2.226 116.711 114.554 -0.116 0.000 2.737 390 T HA -0.033 4.314 4.350 -0.003 0.000 0.265 390 T C -0.577 174.064 174.700 -0.099 0.000 1.038 390 T CA 1.060 63.110 62.100 -0.083 0.000 1.144 390 T CB -1.208 67.639 68.868 -0.035 0.000 0.866 390 T HN 0.317 nan 8.240 nan 0.000 0.434 391 P HA -0.052 nan 4.420 nan 0.000 0.216 391 P C 1.479 178.804 177.300 0.042 0.000 1.154 391 P CA 1.041 64.130 63.100 -0.018 0.000 0.865 391 P CB -0.190 31.474 31.700 -0.061 0.000 0.789 392 L N -1.570 119.633 121.223 -0.034 0.000 2.109 392 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 392 L C 2.491 179.380 176.870 0.031 0.000 1.086 392 L CA 1.349 56.192 54.840 0.005 0.000 0.760 392 L CB -1.138 40.884 42.059 -0.062 0.000 0.910 392 L HN -0.057 nan 8.230 nan 0.000 0.437 393 A N 0.345 123.171 122.820 0.009 0.000 1.902 393 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 393 A C 2.391 180.018 177.584 0.072 0.000 1.181 393 A CA 1.492 53.549 52.037 0.034 0.000 0.623 393 A CB -0.432 18.567 19.000 -0.003 0.000 0.818 393 A HN 0.319 nan 8.150 nan 0.000 0.443 394 R N -0.663 119.858 120.500 0.034 0.000 2.090 394 R HA 0.010 4.348 4.340 -0.003 0.000 0.228 394 R C 2.475 178.919 176.300 0.241 0.000 1.110 394 R CA 1.005 57.147 56.100 0.069 0.000 0.973 394 R CB -0.424 29.859 30.300 -0.028 0.000 0.869 394 R HN 0.506 nan 8.270 nan 0.000 0.440 395 A N 1.481 124.467 122.820 0.276 0.000 1.902 395 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 395 A C 2.384 180.172 177.584 0.340 0.000 1.181 395 A CA 1.736 54.047 52.037 0.457 0.000 0.623 395 A CB -0.643 18.642 19.000 0.475 0.000 0.818 395 A HN 0.389 nan 8.150 nan 0.000 0.443 396 A N -1.170 121.751 122.820 0.167 0.000 1.865 396 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 396 A C 2.131 179.801 177.584 0.143 0.000 1.191 396 A CA 1.504 53.587 52.037 0.076 0.000 0.623 396 A CB -0.996 18.014 19.000 0.017 0.000 0.826 396 A HN 0.840 nan 8.150 nan 0.000 0.444 397 W N 0.971 122.288 121.300 0.028 0.000 2.335 397 W HA -0.177 4.481 4.660 -0.003 0.000 0.311 397 W C 1.755 178.323 176.519 0.082 0.000 1.213 397 W CA 2.086 59.448 57.345 0.029 0.000 1.274 397 W CB -0.341 29.120 29.460 0.001 0.000 1.148 397 W HN 0.568 nan 8.180 nan 0.000 0.498 398 E N -0.874 119.583 120.200 0.428 0.000 2.274 398 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 398 E C 1.995 178.788 176.600 0.321 0.000 0.996 398 E CA 1.588 58.220 56.400 0.386 0.000 0.840 398 E CB -0.171 29.817 29.700 0.480 0.000 0.772 398 E HN 0.110 nan 8.360 nan 0.000 0.491 399 T N 0.420 115.142 114.554 0.280 0.000 2.812 399 T HA -0.054 4.294 4.350 -0.003 0.000 0.264 399 T C 1.940 176.683 174.700 0.073 0.000 1.042 399 T CA 1.125 63.336 62.100 0.185 0.000 1.140 399 T CB -0.007 68.957 68.868 0.161 0.000 0.870 399 T HN 0.223 nan 8.240 nan 0.000 0.445 400 A N 0.818 123.630 122.820 -0.012 0.000 2.030 400 A HA 0.224 4.542 4.320 -0.003 0.000 0.215 400 A C 1.252 178.754 177.584 -0.136 0.000 1.164 400 A CA 0.448 52.418 52.037 -0.112 0.000 0.697 400 A CB 0.196 19.058 19.000 -0.229 0.000 0.827 400 A HN 0.248 nan 8.150 nan 0.000 0.457 401 R N -1.033 119.384 120.500 -0.139 0.000 2.725 401 R HA 0.333 4.671 4.340 -0.003 0.000 0.277 401 R C -1.425 174.931 176.300 0.094 0.000 0.987 401 R CA -0.801 55.252 56.100 -0.078 0.000 0.901 401 R CB 1.196 31.350 30.300 -0.243 0.000 1.207 401 R HN 0.436 nan 8.270 nan 0.000 0.463 402 H N 1.208 120.296 119.070 0.029 0.000 2.803 402 H HA 0.124 4.678 4.556 -0.003 0.000 0.330 402 H C -0.461 174.916 175.328 0.080 0.000 1.057 402 H CA 0.639 56.723 56.048 0.061 0.000 1.458 402 H CB 0.677 30.458 29.762 0.031 0.000 1.470 402 H HN 0.591 nan 8.280 nan 0.000 0.560 403 T N 3.078 117.450 114.554 -0.303 0.000 2.893 403 T HA 0.295 4.643 4.350 -0.003 0.000 0.291 403 T C -1.979 172.503 174.700 -0.364 0.000 1.028 403 T CA -1.762 60.230 62.100 -0.180 0.000 0.995 403 T CB 1.999 70.879 68.868 0.020 0.000 1.051 403 T HN 0.406 nan 8.240 nan 0.000 0.470 404 P HA 0.076 nan 4.420 nan 0.000 0.217 404 P C 0.189 177.399 177.300 -0.150 0.000 1.151 404 P CA 0.403 63.337 63.100 -0.278 0.000 0.828 404 P CB 0.126 31.679 31.700 -0.244 0.000 0.788 405 V N 1.306 121.146 119.914 -0.124 0.000 2.628 405 V HA 0.286 4.404 4.120 -0.003 0.000 0.306 405 V C -0.046 175.968 176.094 -0.133 0.000 1.045 405 V CA -0.804 61.429 62.300 -0.111 0.000 0.905 405 V CB 1.902 33.672 31.823 -0.088 0.000 0.997 405 V HN 0.003 nan 8.190 nan 0.000 0.436 406 N N 2.365 120.937 118.700 -0.214 0.000 2.546 406 N HA 0.123 4.861 4.740 -0.003 0.000 0.238 406 N C 1.139 176.425 175.510 -0.374 0.000 0.984 406 N CA 0.055 52.913 53.050 -0.318 0.000 0.935 406 N CB 1.825 39.930 38.487 -0.638 0.000 1.122 406 N HN 0.819 nan 8.380 nan 0.000 0.510 407 S N 2.158 117.767 115.700 -0.153 0.000 2.399 407 S HA -0.123 4.345 4.470 -0.003 0.000 0.231 407 S C 1.848 176.417 174.600 -0.051 0.000 1.022 407 S CA 0.257 58.408 58.200 -0.082 0.000 0.983 407 S CB -0.425 62.773 63.200 -0.003 0.000 0.803 407 S HN 0.810 nan 8.310 nan 0.000 0.480 408 W N 1.284 122.522 121.300 -0.105 0.000 2.342 408 W HA -0.068 4.590 4.660 -0.004 0.000 0.297 408 W C 1.669 178.091 176.519 -0.163 0.000 1.213 408 W CA 0.544 57.789 57.345 -0.166 0.000 1.251 408 W CB -0.938 28.160 29.460 -0.603 0.000 1.136 408 W HN 0.366 nan 8.180 nan 0.000 0.526 409 L N 2.784 123.432 121.223 -0.958 0.000 2.095 409 L HA 0.212 4.550 4.340 -0.003 0.000 0.204 409 L C 2.687 179.353 176.870 -0.339 0.000 1.080 409 L CA 2.683 56.982 54.840 -0.902 0.000 0.759 409 L CB -1.408 39.860 42.059 -1.318 0.000 0.914 409 L HN 0.044 nan 8.230 nan 0.000 0.439 410 G N -0.432 108.195 108.800 -0.289 0.000 2.440 410 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.218 410 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.218 410 G C 1.476 176.382 174.900 0.009 0.000 1.154 410 G CA 0.840 45.853 45.100 -0.144 0.000 0.767 410 G HN 0.445 nan 8.290 nan 0.000 0.552 411 N N 0.505 119.279 118.700 0.123 0.000 2.188 411 N HA -0.013 4.725 4.740 -0.003 0.000 0.184 411 N C 2.262 177.945 175.510 0.289 0.000 1.018 411 N CA 0.648 53.910 53.050 0.354 0.000 0.858 411 N CB -0.149 38.607 38.487 0.448 0.000 0.989 411 N HN 0.350 nan 8.380 nan 0.000 0.426 412 I N 0.937 121.624 120.570 0.194 0.000 2.226 412 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 412 I C 2.029 178.209 176.117 0.104 0.000 1.100 412 I CA 0.867 62.261 61.300 0.158 0.000 1.374 412 I CB -0.138 38.008 38.000 0.243 0.000 1.057 412 I HN 0.034 nan 8.210 nan 0.000 0.413 413 I N -0.076 120.548 120.570 0.090 0.000 2.179 413 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 413 I C 2.408 178.618 176.117 0.155 0.000 1.088 413 I CA 1.288 62.661 61.300 0.120 0.000 1.357 413 I CB -0.214 37.822 38.000 0.060 0.000 1.051 413 I HN 0.225 nan 8.210 nan 0.000 0.409 414 M N -0.800 118.806 119.600 0.010 0.000 2.388 414 M HA -0.007 4.471 4.480 -0.003 0.000 0.265 414 M C 0.898 176.962 176.300 -0.394 0.000 1.088 414 M CA 1.454 56.634 55.300 -0.201 0.000 1.134 414 M CB -0.488 31.872 32.600 -0.400 0.000 1.384 414 M HN 0.111 nan 8.290 nan 0.000 0.447 415 F N -0.569 119.398 119.950 0.028 0.000 2.805 415 F HA 0.442 4.967 4.527 -0.004 0.000 0.317 415 F C 1.755 177.311 175.800 -0.406 0.000 1.146 415 F CA -0.438 57.464 58.000 -0.163 0.000 1.265 415 F CB -0.928 37.923 39.000 -0.249 0.000 0.992 415 F HN 0.016 nan 8.300 nan 0.000 0.511 416 A N 1.055 123.676 122.820 -0.333 0.000 1.927 416 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 416 A C -0.388 176.922 177.584 -0.457 0.000 1.185 416 A CA 1.881 53.679 52.037 -0.399 0.000 0.639 416 A CB -1.646 17.098 19.000 -0.426 0.000 0.820 416 A HN 0.215 nan 8.150 nan 0.000 0.451 417 P HA 0.023 nan 4.420 nan 0.000 0.237 417 P C 0.619 177.665 177.300 -0.423 0.000 1.178 417 P CA 1.215 64.046 63.100 -0.449 0.000 0.766 417 P CB -0.480 30.976 31.700 -0.407 0.000 0.876 418 T N -2.794 111.518 114.554 -0.403 0.000 2.899 418 T HA 0.140 4.488 4.350 -0.003 0.000 0.295 418 T C 1.113 175.455 174.700 -0.595 0.000 1.033 418 T CA -0.671 61.166 62.100 -0.439 0.000 1.084 418 T CB 0.635 69.034 68.868 -0.781 0.000 0.979 418 T HN -0.216 nan 8.240 nan 0.000 0.532 419 L N 1.900 122.706 121.223 -0.695 0.000 2.042 419 L HA 0.007 4.345 4.340 -0.003 0.000 0.210 419 L C 2.378 178.957 176.870 -0.486 0.000 1.076 419 L CA 1.711 56.077 54.840 -0.791 0.000 0.749 419 L CB -0.962 40.548 42.059 -0.914 0.000 0.893 419 L HN 0.925 nan 8.230 nan 0.000 0.432 420 W N -1.183 119.920 121.300 -0.327 0.000 2.418 420 W HA 0.100 4.758 4.660 -0.004 0.000 0.292 420 W C 2.018 178.409 176.519 -0.214 0.000 1.213 420 W CA 0.760 57.941 57.345 -0.273 0.000 1.283 420 W CB -1.392 27.940 29.460 -0.214 0.000 1.119 420 W HN 0.278 nan 8.180 nan 0.000 0.542 421 A N 1.854 124.255 122.820 -0.698 0.000 1.930 421 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 421 A C 2.250 179.706 177.584 -0.214 0.000 1.175 421 A CA 1.698 53.482 52.037 -0.421 0.000 0.627 421 A CB -0.729 17.907 19.000 -0.608 0.000 0.815 421 A HN 0.309 nan 8.150 nan 0.000 0.443 422 R N -1.102 119.192 120.500 -0.344 0.000 2.062 422 R HA 0.077 4.415 4.340 -0.003 0.000 0.229 422 R C 2.216 178.342 176.300 -0.289 0.000 1.128 422 R CA 1.647 57.562 56.100 -0.308 0.000 0.960 422 R CB -0.312 29.676 30.300 -0.520 0.000 0.855 422 R HN 0.499 nan 8.270 nan 0.000 0.432 423 M N -0.369 118.920 119.600 -0.518 0.000 2.334 423 M HA 0.017 4.495 4.480 -0.003 0.000 0.266 423 M C 1.823 178.027 176.300 -0.159 0.000 1.082 423 M CA 1.384 56.406 55.300 -0.464 0.000 1.141 423 M CB 0.224 32.482 32.600 -0.571 0.000 1.380 423 M HN 0.129 nan 8.290 nan 0.000 0.440 424 I N -0.890 119.464 120.570 -0.360 0.000 3.132 424 I HA -0.073 4.095 4.170 -0.003 0.000 0.255 424 I C 2.031 177.972 176.117 -0.293 0.000 1.118 424 I CA 0.276 61.101 61.300 -0.791 0.000 1.463 424 I CB -0.133 37.356 38.000 -0.851 0.000 1.356 424 I HN 0.115 nan 8.210 nan 0.000 0.463 425 L N 0.366 121.597 121.223 0.014 0.000 2.017 425 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 425 L C 2.670 179.820 176.870 0.466 0.000 1.073 425 L CA 1.638 56.667 54.840 0.315 0.000 0.745 425 L CB -0.440 41.858 42.059 0.397 0.000 0.894 425 L HN 0.279 nan 8.230 nan 0.000 0.432 426 M N -0.862 118.995 119.600 0.428 0.000 2.086 426 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 426 M C 2.333 179.147 176.300 0.856 0.000 1.067 426 M CA 2.031 57.712 55.300 0.636 0.000 1.116 426 M CB -0.641 32.183 32.600 0.373 0.000 1.348 426 M HN 0.249 nan 8.290 nan 0.000 0.407 427 T N -1.273 113.743 114.554 0.769 0.000 2.674 427 T HA -0.228 4.119 4.350 -0.003 0.000 0.265 427 T C 1.664 176.660 174.700 0.493 0.000 1.039 427 T CA 1.949 64.470 62.100 0.702 0.000 1.150 427 T CB -0.569 68.754 68.868 0.758 0.000 0.864 427 T HN 0.467 nan 8.240 nan 0.000 0.427 428 H N 0.404 119.651 119.070 0.295 0.000 2.321 428 H HA -0.012 4.542 4.556 -0.003 0.000 0.300 428 H C 1.743 176.946 175.328 -0.208 0.000 1.087 428 H CA 1.559 57.639 56.048 0.053 0.000 1.319 428 H CB -0.508 29.137 29.762 -0.194 0.000 1.379 428 H HN 0.345 nan 8.280 nan 0.000 0.501 429 F N -1.136 118.729 119.950 -0.143 0.000 2.367 429 F HA 0.020 4.545 4.527 -0.004 0.000 0.298 429 F C 1.865 177.457 175.800 -0.347 0.000 1.094 429 F CA 0.511 58.193 58.000 -0.530 0.000 1.409 429 F CB -0.439 37.938 39.000 -1.038 0.000 1.064 429 F HN 0.147 nan 8.300 nan 0.000 0.528 430 F N -0.781 119.263 119.950 0.158 0.000 2.259 430 F HA -0.162 4.363 4.527 -0.004 0.000 0.298 430 F C 2.721 178.536 175.800 0.024 0.000 1.088 430 F CA 1.392 59.485 58.000 0.156 0.000 1.358 430 F CB -0.896 38.278 39.000 0.290 0.000 1.040 430 F HN -0.111 nan 8.300 nan 0.000 0.505 431 S N -0.039 115.730 115.700 0.116 0.000 2.353 431 S HA -0.168 4.300 4.470 -0.003 0.000 0.222 431 S C 2.232 176.779 174.600 -0.088 0.000 1.035 431 S CA 1.668 59.863 58.200 -0.008 0.000 1.025 431 S CB -0.610 62.577 63.200 -0.021 0.000 0.902 431 S HN 0.094 nan 8.310 nan 0.000 0.440 432 V N 1.822 121.598 119.914 -0.230 0.000 2.295 432 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 432 V C 2.464 178.500 176.094 -0.098 0.000 1.049 432 V CA 1.580 63.737 62.300 -0.238 0.000 1.024 432 V CB -0.715 30.845 31.823 -0.440 0.000 0.648 432 V HN 0.383 nan 8.190 nan 0.000 0.447 433 L N -0.680 120.500 121.223 -0.070 0.000 2.083 433 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 433 L C 2.141 179.028 176.870 0.029 0.000 1.083 433 L CA 1.809 56.645 54.840 -0.005 0.000 0.752 433 L CB -0.785 41.256 42.059 -0.029 0.000 0.899 433 L HN 0.246 nan 8.230 nan 0.000 0.433 434 I N -1.055 119.541 120.570 0.042 0.000 2.202 434 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 434 I C 2.526 178.653 176.117 0.017 0.000 1.091 434 I CA 1.130 62.459 61.300 0.048 0.000 1.368 434 I CB -0.450 37.583 38.000 0.055 0.000 1.058 434 I HN 0.198 nan 8.210 nan 0.000 0.410 435 A N 0.687 123.504 122.820 -0.005 0.000 1.972 435 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 435 A C 2.234 179.814 177.584 -0.007 0.000 1.169 435 A CA 1.381 53.409 52.037 -0.014 0.000 0.635 435 A CB -0.439 18.542 19.000 -0.032 0.000 0.810 435 A HN 0.363 nan 8.150 nan 0.000 0.446 436 R N -0.626 119.873 120.500 -0.002 0.000 2.334 436 R HA 0.097 4.435 4.340 -0.003 0.000 0.216 436 R C -0.686 175.625 176.300 0.018 0.000 0.905 436 R CA 0.342 56.446 56.100 0.007 0.000 1.064 436 R CB 0.153 30.459 30.300 0.011 0.000 1.046 436 R HN 0.334 nan 8.270 nan 0.000 0.508 437 D N 1.073 121.487 120.400 0.023 0.000 2.699 437 D HA -0.187 4.451 4.640 -0.003 0.000 0.239 437 D C -0.135 176.189 176.300 0.041 0.000 1.136 437 D CA 1.033 55.052 54.000 0.031 0.000 0.668 437 D CB -1.152 39.662 40.800 0.023 0.000 1.060 437 D HN 0.392 nan 8.370 nan 0.000 0.429 438 Q N -0.785 119.045 119.800 0.051 0.000 2.112 438 Q HA 0.309 4.647 4.340 -0.003 0.000 0.222 438 Q C 2.016 178.062 176.000 0.077 0.000 0.798 438 Q CA -0.287 55.555 55.803 0.064 0.000 1.060 438 Q CB 0.705 29.487 28.738 0.073 0.000 1.184 438 Q HN 0.349 nan 8.270 nan 0.000 0.475 439 L N 0.689 121.961 121.223 0.082 0.000 2.127 439 L HA -0.199 4.139 4.340 -0.003 0.000 0.211 439 L C 1.578 178.513 176.870 0.109 0.000 1.089 439 L CA 1.471 56.376 54.840 0.108 0.000 0.757 439 L CB 0.074 42.218 42.059 0.141 0.000 0.899 439 L HN 0.336 nan 8.230 nan 0.000 0.434 440 E N -0.902 119.352 120.200 0.090 0.000 2.479 440 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 440 E C 0.376 177.023 176.600 0.079 0.000 1.049 440 E CA -0.150 56.301 56.400 0.084 0.000 0.870 440 E CB 0.295 30.037 29.700 0.069 0.000 0.944 440 E HN 0.244 nan 8.360 nan 0.000 0.492 441 Q N 1.310 121.160 119.800 0.083 0.000 2.279 441 Q HA 0.327 4.665 4.340 -0.003 0.000 0.256 441 Q C -0.877 175.175 176.000 0.088 0.000 0.937 441 Q CA -0.297 55.556 55.803 0.083 0.000 0.933 441 Q CB 1.173 29.963 28.738 0.087 0.000 1.189 441 Q HN 0.105 nan 8.270 nan 0.000 0.417 442 A N 4.626 127.495 122.820 0.080 0.000 2.407 442 A HA 0.578 4.896 4.320 -0.003 0.000 0.248 442 A C -0.841 176.787 177.584 0.072 0.000 1.082 442 A CA -0.230 51.851 52.037 0.073 0.000 0.785 442 A CB 0.265 19.310 19.000 0.075 0.000 1.020 442 A HN 0.777 nan 8.150 nan 0.000 0.489 443 L N 1.229 122.473 121.223 0.035 0.000 2.388 443 L HA 0.380 4.718 4.340 -0.003 0.000 0.264 443 L C -1.014 175.836 176.870 -0.034 0.000 0.998 443 L CA -1.075 53.770 54.840 0.008 0.000 0.817 443 L CB 2.196 44.226 42.059 -0.048 0.000 1.338 443 L HN 0.579 nan 8.230 nan 0.000 0.414 444 D N 1.202 121.592 120.400 -0.018 0.000 2.304 444 D HA 0.486 5.124 4.640 -0.003 0.000 0.250 444 D C -0.401 175.823 176.300 -0.126 0.000 1.107 444 D CA 0.060 54.049 54.000 -0.018 0.000 0.885 444 D CB 1.375 42.208 40.800 0.055 0.000 1.192 444 D HN 0.630 nan 8.370 nan 0.000 0.436 445 C N 0.076 119.300 119.300 -0.128 0.000 3.332 445 C HA 0.716 5.174 4.460 -0.003 0.000 0.329 445 C C -0.844 174.072 174.990 -0.123 0.000 1.434 445 C CA -0.868 58.036 59.018 -0.190 0.000 1.314 445 C CB 1.166 28.723 27.740 -0.306 0.000 1.664 445 C HN 0.557 nan 8.230 nan 0.000 0.457 446 E N 0.157 120.277 120.200 -0.133 0.000 2.212 446 E HA 0.759 5.107 4.350 -0.003 0.000 0.268 446 E C -1.279 175.224 176.600 -0.161 0.000 0.902 446 E CA -0.442 55.905 56.400 -0.087 0.000 0.779 446 E CB 2.149 31.816 29.700 -0.056 0.000 1.172 446 E HN 0.598 nan 8.360 nan 0.000 0.409 447 I N 3.143 123.603 120.570 -0.183 0.000 2.468 447 I HA 0.163 4.331 4.170 -0.003 0.000 0.285 447 I C -0.965 175.086 176.117 -0.110 0.000 1.039 447 I CA -0.851 60.236 61.300 -0.354 0.000 1.074 447 I CB 0.914 38.356 38.000 -0.930 0.000 1.228 447 I HN 0.612 nan 8.210 nan 0.000 0.436 448 Y N 5.208 125.486 120.300 -0.036 0.000 3.225 448 Y HA -0.262 4.287 4.550 -0.003 0.000 0.211 448 Y C 1.499 177.315 175.900 -0.140 0.000 1.223 448 Y CA 1.095 59.150 58.100 -0.075 0.000 1.284 448 Y CB -2.012 36.384 38.460 -0.107 0.000 1.367 448 Y HN 0.991 nan 8.280 nan 0.000 0.566 449 G N -2.258 106.582 108.800 0.067 0.000 2.253 449 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.251 449 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.251 449 G C 0.472 175.368 174.900 -0.006 0.000 0.998 449 G CA 0.136 45.246 45.100 0.017 0.000 0.621 449 G HN 1.554 nan 8.290 nan 0.000 0.524 450 A N -0.478 122.333 122.820 -0.014 0.000 2.316 450 A HA 0.637 4.955 4.320 -0.003 0.000 0.284 450 A C 0.708 178.155 177.584 -0.228 0.000 1.115 450 A CA 0.448 52.341 52.037 -0.239 0.000 0.812 450 A CB 0.902 19.587 19.000 -0.526 0.000 1.064 450 A HN 1.525 nan 8.150 nan 0.000 0.489 451 C N 2.505 121.596 119.300 -0.347 0.000 2.369 451 C HA 0.739 5.197 4.460 -0.003 0.000 0.358 451 C C -0.987 173.656 174.990 -0.578 0.000 1.274 451 C CA -0.376 58.505 59.018 -0.229 0.000 1.935 451 C CB -1.286 26.448 27.740 -0.011 0.000 2.431 451 C HN 0.645 nan 8.230 nan 0.000 0.545 452 Y N 2.673 122.759 120.300 -0.357 0.000 2.499 452 Y HA 0.436 4.984 4.550 -0.003 0.000 0.347 452 Y C 0.388 176.151 175.900 -0.228 0.000 0.987 452 Y CA -0.409 57.441 58.100 -0.418 0.000 1.044 452 Y CB 1.811 39.963 38.460 -0.514 0.000 1.245 452 Y HN 0.587 nan 8.280 nan 0.000 0.461 453 S N 4.190 119.869 115.700 -0.034 0.000 2.410 453 S HA 0.602 5.070 4.470 -0.003 0.000 0.304 453 S C -0.993 173.646 174.600 0.065 0.000 1.095 453 S CA -0.487 57.749 58.200 0.058 0.000 1.089 453 S CB -0.517 62.758 63.200 0.124 0.000 0.968 453 S HN 0.435 nan 8.310 nan 0.000 0.480 454 I N 4.167 124.757 120.570 0.033 0.000 2.433 454 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 454 I C 0.140 176.282 176.117 0.043 0.000 1.001 454 I CA -0.713 60.617 61.300 0.049 0.000 1.119 454 I CB 1.857 39.854 38.000 -0.005 0.000 1.289 454 I HN 0.655 nan 8.210 nan 0.000 0.438 455 E N 7.184 127.431 120.200 0.077 0.000 2.152 455 E HA 0.186 4.534 4.350 -0.003 0.000 0.285 455 E C -1.647 175.015 176.600 0.102 0.000 1.043 455 E CA -1.433 55.018 56.400 0.084 0.000 0.839 455 E CB 1.013 30.767 29.700 0.091 0.000 1.069 455 E HN 0.314 nan 8.360 nan 0.000 0.399 456 P HA -0.189 nan 4.420 nan 0.000 0.218 456 P C 0.921 178.388 177.300 0.278 0.000 1.146 456 P CA 1.074 64.258 63.100 0.141 0.000 0.813 456 P CB 0.221 31.945 31.700 0.041 0.000 0.778 457 L N -0.873 120.494 121.223 0.241 0.000 2.456 457 L HA -0.111 4.227 4.340 -0.003 0.000 0.224 457 L C 1.103 178.079 176.870 0.178 0.000 1.148 457 L CA 1.106 56.097 54.840 0.253 0.000 0.825 457 L CB -0.626 41.543 42.059 0.183 0.000 0.937 457 L HN -0.033 nan 8.230 nan 0.000 0.450 458 D N -0.430 120.060 120.400 0.151 0.000 2.328 458 D HA 0.037 4.675 4.640 -0.003 0.000 0.221 458 D C 2.133 178.507 176.300 0.123 0.000 1.072 458 D CA 0.218 54.281 54.000 0.105 0.000 0.850 458 D CB 0.375 41.226 40.800 0.085 0.000 0.922 458 D HN 0.277 nan 8.370 nan 0.000 0.516 459 L N 0.928 122.267 121.223 0.194 0.000 2.012 459 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 459 L C -0.454 176.530 176.870 0.189 0.000 1.073 459 L CA 1.543 56.516 54.840 0.222 0.000 0.748 459 L CB -1.354 40.909 42.059 0.339 0.000 0.891 459 L HN 0.047 nan 8.230 nan 0.000 0.431 460 P HA -0.143 nan 4.420 nan 0.000 0.214 460 P C -1.417 175.945 177.300 0.104 0.000 1.163 460 P CA 1.687 64.828 63.100 0.069 0.000 0.883 460 P CB -1.181 30.382 31.700 -0.229 0.000 0.788 461 P HA -0.106 nan 4.420 nan 0.000 0.218 461 P C 1.658 178.963 177.300 0.007 0.000 1.149 461 P CA 1.336 64.425 63.100 -0.017 0.000 0.817 461 P CB -0.421 31.242 31.700 -0.061 0.000 0.785 462 I N -0.351 120.233 120.570 0.023 0.000 2.163 462 I HA -0.240 3.928 4.170 -0.003 0.000 0.243 462 I C 2.621 178.782 176.117 0.074 0.000 1.085 462 I CA 1.496 62.797 61.300 0.002 0.000 1.347 462 I CB -0.569 37.478 38.000 0.079 0.000 1.044 462 I HN -0.177 nan 8.210 nan 0.000 0.408 463 I N 0.061 120.731 120.570 0.166 0.000 2.286 463 I HA -0.319 3.849 4.170 -0.003 0.000 0.248 463 I C 2.682 178.850 176.117 0.085 0.000 1.115 463 I CA 1.290 62.708 61.300 0.196 0.000 1.392 463 I CB -0.412 37.701 38.000 0.188 0.000 1.065 463 I HN 0.356 nan 8.210 nan 0.000 0.418 464 Q N 0.916 120.786 119.800 0.116 0.000 2.061 464 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 464 Q C 2.419 178.419 176.000 0.001 0.000 0.984 464 Q CA 1.513 57.355 55.803 0.064 0.000 0.846 464 Q CB 0.055 28.875 28.738 0.136 0.000 0.902 464 Q HN 0.333 nan 8.270 nan 0.000 0.421 465 R N -0.093 120.395 120.500 -0.020 0.000 2.081 465 R HA -0.103 4.235 4.340 -0.003 0.000 0.235 465 R C 2.199 178.442 176.300 -0.095 0.000 1.131 465 R CA 0.854 56.917 56.100 -0.062 0.000 0.960 465 R CB -0.485 29.752 30.300 -0.106 0.000 0.856 465 R HN 0.283 nan 8.270 nan 0.000 0.436 466 L N -0.655 120.493 121.223 -0.125 0.000 2.270 466 L HA -0.038 4.300 4.340 -0.003 0.000 0.210 466 L C 1.751 178.291 176.870 -0.550 0.000 1.104 466 L CA 1.506 56.145 54.840 -0.337 0.000 0.804 466 L CB -0.273 41.567 42.059 -0.364 0.000 0.937 466 L HN 0.238 nan 8.230 nan 0.000 0.450 467 H N -2.114 116.888 119.070 -0.112 0.000 3.457 467 H HA 0.473 5.027 4.556 -0.004 0.000 0.255 467 H C 0.883 176.131 175.328 -0.134 0.000 1.082 467 H CA 0.601 56.570 56.048 -0.131 0.000 1.189 467 H CB 0.901 30.558 29.762 -0.175 0.000 1.511 467 H HN 0.141 nan 8.280 nan 0.000 0.527 468 G N 1.377 110.161 108.800 -0.026 0.000 2.730 468 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.686 468 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.686 468 G C 0.334 175.177 174.900 -0.095 0.000 1.343 468 G CA -0.136 44.942 45.100 -0.037 0.000 0.826 468 G HN 0.142 nan 8.290 nan 0.000 0.582 469 L N 1.603 122.822 121.223 -0.007 0.000 2.191 469 L HA 0.003 4.341 4.340 -0.003 0.000 0.212 469 L C 3.152 180.021 176.870 -0.003 0.000 1.103 469 L CA 3.122 58.009 54.840 0.079 0.000 0.769 469 L CB -0.705 41.460 42.059 0.178 0.000 0.908 469 L HN 1.332 nan 8.230 nan 0.000 0.438 470 S N -1.187 114.485 115.700 -0.047 0.000 2.442 470 S HA -0.159 4.309 4.470 -0.003 0.000 0.236 470 S C 2.132 176.643 174.600 -0.149 0.000 1.007 470 S CA 0.760 58.928 58.200 -0.054 0.000 0.965 470 S CB -0.748 62.424 63.200 -0.047 0.000 0.773 470 S HN 0.418 nan 8.310 nan 0.000 0.504 471 A N 0.736 123.363 122.820 -0.323 0.000 2.076 471 A HA 0.088 4.406 4.320 -0.003 0.000 0.220 471 A C 1.494 178.842 177.584 -0.394 0.000 1.160 471 A CA 1.188 52.949 52.037 -0.460 0.000 0.653 471 A CB -0.870 17.744 19.000 -0.644 0.000 0.801 471 A HN 0.631 nan 8.150 nan 0.000 0.455 472 F N -1.018 118.951 119.950 0.030 0.000 2.727 472 F HA 0.227 4.752 4.527 -0.003 0.000 0.302 472 F C 1.646 177.488 175.800 0.070 0.000 1.097 472 F CA 0.454 58.495 58.000 0.068 0.000 1.330 472 F CB 0.174 39.245 39.000 0.118 0.000 1.084 472 F HN 0.060 nan 8.300 nan 0.000 0.578 473 S N -0.406 115.388 115.700 0.158 0.000 2.733 473 S HA 0.319 4.787 4.470 -0.003 0.000 0.247 473 S C 0.436 175.096 174.600 0.100 0.000 1.043 473 S CA -0.296 57.979 58.200 0.125 0.000 1.066 473 S CB 0.316 63.575 63.200 0.099 0.000 1.045 473 S HN 0.005 nan 8.310 nan 0.000 0.586 474 L N 3.173 124.408 121.223 0.020 0.000 2.461 474 L HA 0.341 4.679 4.340 -0.003 0.000 0.272 474 L C 0.518 177.415 176.870 0.046 0.000 1.197 474 L CA 0.271 55.055 54.840 -0.092 0.000 0.836 474 L CB 0.157 41.982 42.059 -0.390 0.000 1.105 474 L HN 0.544 nan 8.230 nan 0.000 0.477 475 H N -1.067 117.870 119.070 -0.222 0.000 2.905 475 H HA 0.287 4.841 4.556 -0.003 0.000 0.280 475 H C -0.101 175.170 175.328 -0.095 0.000 1.445 475 H CA -0.522 55.493 56.048 -0.055 0.000 1.165 475 H CB 1.177 30.974 29.762 0.059 0.000 1.857 475 H HN 0.412 nan 8.280 nan 0.000 0.567 476 S N 0.143 115.757 115.700 -0.144 0.000 3.608 476 S HA -0.223 4.245 4.470 -0.003 0.000 0.382 476 S C -0.788 173.818 174.600 0.009 0.000 0.945 476 S CA 0.270 58.389 58.200 -0.135 0.000 1.256 476 S CB -1.987 60.942 63.200 -0.451 0.000 0.913 476 S HN 0.539 nan 8.310 nan 0.000 0.518 477 Y N 1.960 122.276 120.300 0.028 0.000 2.296 477 Y HA 0.386 4.934 4.550 -0.004 0.000 0.343 477 Y C 1.341 177.286 175.900 0.074 0.000 1.292 477 Y CA 0.403 58.539 58.100 0.061 0.000 1.490 477 Y CB 0.379 38.870 38.460 0.051 0.000 1.359 477 Y HN 0.581 nan 8.280 nan 0.000 0.599 478 S N 1.076 116.928 115.700 0.253 0.000 2.592 478 S HA 0.184 4.652 4.470 -0.003 0.000 0.271 478 S C -2.025 172.650 174.600 0.125 0.000 1.326 478 S CA -1.163 57.124 58.200 0.146 0.000 1.024 478 S CB 1.296 64.557 63.200 0.100 0.000 0.921 478 S HN 0.407 nan 8.310 nan 0.000 0.527 479 P HA -0.026 nan 4.420 nan 0.000 0.216 479 P C 1.726 179.061 177.300 0.058 0.000 1.153 479 P CA 1.793 64.933 63.100 0.066 0.000 0.858 479 P CB -0.537 31.192 31.700 0.049 0.000 0.789 480 G N -0.130 108.701 108.800 0.053 0.000 2.418 480 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 480 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 480 G C 1.683 176.610 174.900 0.046 0.000 1.158 480 G CA 0.964 46.087 45.100 0.039 0.000 0.771 480 G HN 0.276 nan 8.290 nan 0.000 0.545 481 E N 0.659 120.905 120.200 0.077 0.000 2.047 481 E HA -0.054 4.294 4.350 -0.003 0.000 0.191 481 E C 2.420 179.063 176.600 0.072 0.000 0.987 481 E CA 0.789 57.248 56.400 0.100 0.000 0.799 481 E CB -0.408 29.409 29.700 0.195 0.000 0.752 481 E HN 0.490 nan 8.360 nan 0.000 0.449 482 I N 0.699 121.313 120.570 0.074 0.000 2.208 482 I HA -0.322 3.846 4.170 -0.003 0.000 0.245 482 I C 2.039 178.171 176.117 0.025 0.000 1.097 482 I CA 1.656 62.980 61.300 0.040 0.000 1.363 482 I CB -0.411 37.623 38.000 0.058 0.000 1.051 482 I HN 0.215 nan 8.210 nan 0.000 0.413 483 N N 0.114 118.831 118.700 0.029 0.000 2.142 483 N HA -0.204 4.534 4.740 -0.003 0.000 0.186 483 N C 1.995 177.507 175.510 0.002 0.000 1.023 483 N CA 0.753 53.814 53.050 0.017 0.000 0.852 483 N CB -0.129 38.370 38.487 0.020 0.000 0.998 483 N HN 0.262 nan 8.380 nan 0.000 0.424 484 R N 1.109 121.607 120.500 -0.003 0.000 2.075 484 R HA -0.063 4.275 4.340 -0.003 0.000 0.232 484 R C 1.864 178.129 176.300 -0.058 0.000 1.126 484 R CA 0.942 57.024 56.100 -0.031 0.000 0.963 484 R CB -0.179 30.098 30.300 -0.038 0.000 0.858 484 R HN 0.017 nan 8.270 nan 0.000 0.435 485 V N 1.168 121.054 119.914 -0.047 0.000 2.295 485 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 485 V C 2.510 178.579 176.094 -0.042 0.000 1.049 485 V CA 1.914 64.174 62.300 -0.065 0.000 1.024 485 V CB -0.790 31.021 31.823 -0.018 0.000 0.648 485 V HN 0.562 nan 8.190 nan 0.000 0.447 486 A N 0.100 122.911 122.820 -0.014 0.000 1.908 486 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 486 A C 2.422 180.006 177.584 -0.000 0.000 1.181 486 A CA 2.379 54.418 52.037 0.003 0.000 0.627 486 A CB -0.853 18.155 19.000 0.015 0.000 0.818 486 A HN 0.594 nan 8.150 nan 0.000 0.445 487 A N -1.255 121.560 122.820 -0.009 0.000 1.930 487 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 487 A C 2.413 179.989 177.584 -0.013 0.000 1.175 487 A CA 1.680 53.714 52.037 -0.005 0.000 0.627 487 A CB -1.399 17.595 19.000 -0.009 0.000 0.815 487 A HN 0.859 nan 8.150 nan 0.000 0.443 488 C N -0.234 119.041 119.300 -0.042 0.000 2.432 488 C HA -0.045 4.413 4.460 -0.003 0.000 0.277 488 C C 2.618 177.587 174.990 -0.036 0.000 1.249 488 C CA 1.173 60.156 59.018 -0.059 0.000 1.725 488 C CB -1.529 26.134 27.740 -0.130 0.000 2.028 488 C HN 0.581 nan 8.230 nan 0.000 0.477 489 L N 0.375 121.581 121.223 -0.028 0.000 2.046 489 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 489 L C 3.046 179.911 176.870 -0.007 0.000 1.077 489 L CA 1.820 56.658 54.840 -0.003 0.000 0.747 489 L CB -0.906 41.173 42.059 0.033 0.000 0.896 489 L HN 0.385 nan 8.230 nan 0.000 0.432 490 R N 0.347 120.852 120.500 0.009 0.000 2.073 490 R HA -0.208 4.130 4.340 -0.003 0.000 0.234 490 R C 2.362 178.692 176.300 0.050 0.000 1.134 490 R CA 1.577 57.691 56.100 0.024 0.000 0.952 490 R CB -0.304 30.019 30.300 0.037 0.000 0.850 490 R HN 0.288 nan 8.270 nan 0.000 0.433 491 K N 1.017 121.452 120.400 0.058 0.000 2.032 491 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 491 K C 1.765 178.480 176.600 0.191 0.000 1.048 491 K CA 1.370 57.727 56.287 0.117 0.000 0.927 491 K CB -0.027 32.514 32.500 0.069 0.000 0.712 491 K HN 0.134 nan 8.250 nan 0.000 0.441 492 L N -0.242 121.006 121.223 0.042 0.000 2.592 492 L HA 0.165 4.503 4.340 -0.003 0.000 0.227 492 L C 0.685 177.335 176.870 -0.366 0.000 1.127 492 L CA 0.309 55.148 54.840 -0.001 0.000 0.884 492 L CB 0.322 42.385 42.059 0.007 0.000 1.065 492 L HN 0.581 nan 8.230 nan 0.000 0.457 493 G N 1.067 109.493 108.800 -0.624 0.000 2.272 493 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.280 493 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.280 493 G C -0.081 174.687 174.900 -0.220 0.000 1.067 493 G CA 0.032 44.717 45.100 -0.692 0.000 0.902 493 G HN 0.097 nan 8.290 nan 0.000 0.500 494 V N 1.029 120.900 119.914 -0.072 0.000 2.465 494 V HA 0.417 4.535 4.120 -0.003 0.000 0.279 494 V C -1.174 175.008 176.094 0.147 0.000 1.045 494 V CA -1.576 60.780 62.300 0.093 0.000 0.938 494 V CB 1.540 33.439 31.823 0.126 0.000 0.986 494 V HN 0.226 nan 8.190 nan 0.000 0.467 495 P HA 0.122 nan 4.420 nan 0.000 0.267 495 P C -2.489 174.951 177.300 0.233 0.000 1.201 495 P CA -0.733 62.408 63.100 0.068 0.000 0.775 495 P CB -0.223 31.343 31.700 -0.224 0.000 0.854 496 P HA 0.093 nan 4.420 nan 0.000 0.274 496 P C 0.910 178.399 177.300 0.314 0.000 1.246 496 P CA -0.123 63.087 63.100 0.183 0.000 0.795 496 P CB 0.734 32.491 31.700 0.094 0.000 1.006 497 L N 0.243 121.640 121.223 0.291 0.000 2.129 497 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 497 L C 2.725 179.786 176.870 0.317 0.000 1.087 497 L CA 1.672 56.712 54.840 0.334 0.000 0.757 497 L CB -0.722 41.432 42.059 0.157 0.000 0.896 497 L HN 0.370 nan 8.230 nan 0.000 0.434 498 R N 0.089 120.711 120.500 0.204 0.000 2.091 498 R HA -0.159 4.179 4.340 -0.003 0.000 0.238 498 R C 2.474 178.865 176.300 0.152 0.000 1.136 498 R CA 1.589 57.789 56.100 0.165 0.000 0.959 498 R CB -0.667 29.689 30.300 0.093 0.000 0.856 498 R HN 0.378 nan 8.270 nan 0.000 0.437 499 A N -0.489 122.370 122.820 0.064 0.000 1.933 499 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 499 A C 1.770 179.321 177.584 -0.056 0.000 1.175 499 A CA 1.238 53.230 52.037 -0.074 0.000 0.628 499 A CB -0.864 17.978 19.000 -0.264 0.000 0.814 499 A HN 0.479 nan 8.150 nan 0.000 0.444 500 W N -0.394 121.012 121.300 0.178 0.000 2.388 500 W HA -0.059 4.599 4.660 -0.003 0.000 0.294 500 W C 2.507 179.232 176.519 0.343 0.000 1.212 500 W CA 1.297 58.787 57.345 0.240 0.000 1.271 500 W CB -0.124 29.471 29.460 0.224 0.000 1.126 500 W HN 0.319 nan 8.180 nan 0.000 0.535 501 R N -0.206 120.625 120.500 0.552 0.000 2.081 501 R HA -0.243 4.095 4.340 -0.003 0.000 0.235 501 R C 2.114 178.537 176.300 0.205 0.000 1.131 501 R CA 2.159 58.531 56.100 0.453 0.000 0.960 501 R CB -0.736 29.807 30.300 0.405 0.000 0.856 501 R HN 0.236 nan 8.270 nan 0.000 0.436 502 H N 0.289 119.411 119.070 0.087 0.000 2.290 502 H HA -0.089 4.465 4.556 -0.003 0.000 0.298 502 H C 2.000 177.311 175.328 -0.028 0.000 1.087 502 H CA 2.490 58.539 56.048 0.002 0.000 1.291 502 H CB 0.064 29.811 29.762 -0.025 0.000 1.369 502 H HN 0.180 nan 8.280 nan 0.000 0.492 503 R N -0.039 120.445 120.500 -0.027 0.000 2.081 503 R HA -0.043 4.295 4.340 -0.003 0.000 0.235 503 R C 2.659 178.883 176.300 -0.127 0.000 1.131 503 R CA 1.193 57.237 56.100 -0.094 0.000 0.960 503 R CB -0.440 29.868 30.300 0.013 0.000 0.856 503 R HN 0.399 nan 8.270 nan 0.000 0.436 504 A N 1.264 124.063 122.820 -0.036 0.000 1.940 504 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 504 A C 2.077 179.390 177.584 -0.453 0.000 1.176 504 A CA 1.384 53.260 52.037 -0.268 0.000 0.631 504 A CB -0.372 18.549 19.000 -0.131 0.000 0.814 504 A HN 0.222 nan 8.150 nan 0.000 0.446 505 R N -0.845 119.463 120.500 -0.321 0.000 2.081 505 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 505 R C 2.647 178.773 176.300 -0.291 0.000 1.131 505 R CA 1.400 57.323 56.100 -0.295 0.000 0.960 505 R CB -0.399 29.769 30.300 -0.219 0.000 0.856 505 R HN 0.542 nan 8.270 nan 0.000 0.436 506 S N 0.162 115.677 115.700 -0.308 0.000 2.348 506 S HA -0.113 4.355 4.470 -0.003 0.000 0.221 506 S C 2.028 176.481 174.600 -0.244 0.000 1.033 506 S CA 1.360 59.404 58.200 -0.260 0.000 1.010 506 S CB -0.160 62.883 63.200 -0.263 0.000 0.891 506 S HN 0.112 nan 8.310 nan 0.000 0.442 507 V N 2.642 122.376 119.914 -0.301 0.000 2.287 507 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 507 V C 2.670 178.531 176.094 -0.388 0.000 1.053 507 V CA 2.330 64.433 62.300 -0.328 0.000 1.027 507 V CB -0.860 30.703 31.823 -0.434 0.000 0.646 507 V HN 0.501 nan 8.190 nan 0.000 0.447 508 R N 0.342 120.525 120.500 -0.529 0.000 2.096 508 R HA -0.220 4.118 4.340 -0.003 0.000 0.240 508 R C 2.293 178.477 176.300 -0.193 0.000 1.139 508 R CA 1.960 57.844 56.100 -0.359 0.000 0.952 508 R CB -0.517 29.592 30.300 -0.317 0.000 0.854 508 R HN 0.480 nan 8.270 nan 0.000 0.436 509 A N 1.159 123.869 122.820 -0.182 0.000 1.902 509 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 509 A C 2.017 179.546 177.584 -0.091 0.000 1.181 509 A CA 1.722 53.686 52.037 -0.122 0.000 0.623 509 A CB -0.365 18.563 19.000 -0.120 0.000 0.818 509 A HN 0.396 nan 8.150 nan 0.000 0.443 510 K N -0.403 119.938 120.400 -0.098 0.000 2.057 510 K HA -0.048 4.270 4.320 -0.003 0.000 0.207 510 K C 1.869 178.450 176.600 -0.030 0.000 1.049 510 K CA 1.373 57.626 56.287 -0.058 0.000 0.931 510 K CB -0.394 32.073 32.500 -0.054 0.000 0.714 510 K HN 0.472 nan 8.250 nan 0.000 0.440 511 L N 0.853 122.053 121.223 -0.040 0.000 2.027 511 L HA -0.187 4.150 4.340 -0.003 0.000 0.206 511 L C 2.362 179.229 176.870 -0.004 0.000 1.074 511 L CA 1.066 55.904 54.840 -0.003 0.000 0.745 511 L CB -0.467 41.582 42.059 -0.015 0.000 0.898 511 L HN 0.164 nan 8.230 nan 0.000 0.433 512 L N -0.302 120.904 121.223 -0.028 0.000 2.046 512 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 512 L C 2.909 179.769 176.870 -0.016 0.000 1.077 512 L CA 1.619 56.445 54.840 -0.024 0.000 0.747 512 L CB -0.695 41.339 42.059 -0.042 0.000 0.896 512 L HN 0.410 nan 8.230 nan 0.000 0.432 513 S N -0.073 115.614 115.700 -0.020 0.000 2.400 513 S HA -0.217 4.251 4.470 -0.003 0.000 0.232 513 S C 2.011 176.610 174.600 -0.001 0.000 1.025 513 S CA 0.982 59.174 58.200 -0.014 0.000 0.993 513 S CB -0.405 62.784 63.200 -0.019 0.000 0.808 513 S HN 0.404 nan 8.310 nan 0.000 0.478 514 R N 1.304 121.808 120.500 0.008 0.000 2.236 514 R HA 0.293 4.631 4.340 -0.003 0.000 0.208 514 R C 1.558 177.872 176.300 0.022 0.000 1.036 514 R CA 0.375 56.487 56.100 0.020 0.000 1.001 514 R CB -0.678 29.643 30.300 0.036 0.000 0.896 514 R HN 0.596 nan 8.270 nan 0.000 0.464 515 G N -0.089 108.721 108.800 0.018 0.000 2.697 515 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.240 515 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.240 515 G C 0.480 175.396 174.900 0.027 0.000 1.346 515 G CA -0.358 44.753 45.100 0.018 0.000 0.887 515 G HN 0.625 nan 8.290 nan 0.000 0.569 516 G N -0.944 107.871 108.800 0.025 0.000 2.582 516 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.288 516 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.288 516 G C 1.184 176.103 174.900 0.033 0.000 1.247 516 G CA 1.443 46.560 45.100 0.028 0.000 0.972 516 G HN 1.451 nan 8.290 nan 0.000 0.557 517 R N 0.309 120.834 120.500 0.040 0.000 2.120 517 R HA 0.065 4.403 4.340 -0.003 0.000 0.234 517 R C 3.217 179.556 176.300 0.065 0.000 1.123 517 R CA 1.835 57.963 56.100 0.046 0.000 0.975 517 R CB -0.568 29.768 30.300 0.060 0.000 0.866 517 R HN 0.669 nan 8.270 nan 0.000 0.446 518 A N 1.284 124.152 122.820 0.080 0.000 1.902 518 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 518 A C 2.363 179.978 177.584 0.052 0.000 1.181 518 A CA 1.754 53.847 52.037 0.094 0.000 0.623 518 A CB -0.585 18.474 19.000 0.098 0.000 0.818 518 A HN 0.394 nan 8.150 nan 0.000 0.443 519 A N -0.167 122.676 122.820 0.038 0.000 1.930 519 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 519 A C 2.089 179.694 177.584 0.035 0.000 1.175 519 A CA 1.391 53.442 52.037 0.024 0.000 0.627 519 A CB -0.583 18.428 19.000 0.018 0.000 0.815 519 A HN 0.507 nan 8.150 nan 0.000 0.443 520 I N -0.575 120.023 120.570 0.046 0.000 2.286 520 I HA -0.331 3.837 4.170 -0.003 0.000 0.248 520 I C 2.470 178.615 176.117 0.046 0.000 1.115 520 I CA 1.043 62.389 61.300 0.076 0.000 1.392 520 I CB -0.565 37.427 38.000 -0.015 0.000 1.065 520 I HN 0.379 nan 8.210 nan 0.000 0.418 521 C N 0.933 120.226 119.300 -0.010 0.000 2.413 521 C HA -0.136 4.322 4.460 -0.003 0.000 0.276 521 C C 3.025 177.977 174.990 -0.064 0.000 1.236 521 C CA 1.172 60.129 59.018 -0.102 0.000 1.735 521 C CB -1.769 25.865 27.740 -0.176 0.000 2.031 521 C HN 0.673 nan 8.230 nan 0.000 0.474 522 G N 0.184 108.991 108.800 0.011 0.000 2.446 522 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 522 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 522 G C 1.619 176.537 174.900 0.030 0.000 1.168 522 G CA 1.282 46.426 45.100 0.073 0.000 0.771 522 G HN 0.659 nan 8.290 nan 0.000 0.551 523 K N -0.890 119.498 120.400 -0.020 0.000 2.001 523 K HA -0.077 4.241 4.320 -0.003 0.000 0.208 523 K C 2.260 178.710 176.600 -0.251 0.000 1.048 523 K CA 1.231 57.442 56.287 -0.127 0.000 0.932 523 K CB -0.294 32.131 32.500 -0.125 0.000 0.715 523 K HN 0.391 nan 8.250 nan 0.000 0.437 524 Y N 0.789 120.899 120.300 -0.318 0.000 2.231 524 Y HA 0.017 4.565 4.550 -0.004 0.000 0.294 524 Y C 2.045 177.639 175.900 -0.509 0.000 1.120 524 Y CA 0.819 58.561 58.100 -0.598 0.000 1.141 524 Y CB -0.073 37.753 38.460 -1.056 0.000 1.022 524 Y HN -0.046 nan 8.280 nan 0.000 0.523 525 L N -1.786 119.263 121.223 -0.289 0.000 2.201 525 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 525 L C 0.671 177.227 176.870 -0.523 0.000 1.105 525 L CA 1.277 55.886 54.840 -0.386 0.000 0.775 525 L CB -0.319 41.304 42.059 -0.727 0.000 0.913 525 L HN 0.178 nan 8.230 nan 0.000 0.440 526 F N -1.625 118.256 119.950 -0.115 0.000 2.735 526 F HA 0.189 4.714 4.527 -0.003 0.000 0.308 526 F C 1.572 177.054 175.800 -0.531 0.000 1.112 526 F CA -0.458 57.262 58.000 -0.466 0.000 1.235 526 F CB -0.516 38.229 39.000 -0.424 0.000 1.027 526 F HN -0.096 nan 8.300 nan 0.000 0.528 527 N N 1.146 119.754 118.700 -0.154 0.000 2.272 527 N HA -0.204 4.534 4.740 -0.003 0.000 0.185 527 N C 2.027 177.505 175.510 -0.052 0.000 1.014 527 N CA 1.755 54.739 53.050 -0.110 0.000 0.870 527 N CB -0.210 38.233 38.487 -0.074 0.000 0.975 527 N HN 0.535 nan 8.380 nan 0.000 0.433 528 W N -0.380 120.961 121.300 0.067 0.000 2.392 528 W HA 0.053 4.711 4.660 -0.003 0.000 0.279 528 W C 1.279 177.856 176.519 0.096 0.000 1.225 528 W CA 0.773 58.167 57.345 0.081 0.000 1.233 528 W CB -0.883 28.639 29.460 0.103 0.000 1.122 528 W HN 0.051 nan 8.180 nan 0.000 0.561 529 A N 1.304 123.791 122.820 -0.554 0.000 2.218 529 A HA 0.262 4.580 4.320 -0.003 0.000 0.209 529 A C 0.853 178.322 177.584 -0.192 0.000 1.168 529 A CA 0.950 52.687 52.037 -0.500 0.000 0.804 529 A CB -0.744 17.661 19.000 -0.991 0.000 0.834 529 A HN 0.154 nan 8.150 nan 0.000 0.482 530 V N -4.426 115.404 119.914 -0.140 0.000 2.628 530 V HA 0.579 4.697 4.120 -0.003 0.000 0.306 530 V C 1.023 177.095 176.094 -0.036 0.000 1.045 530 V CA -0.961 61.289 62.300 -0.083 0.000 0.905 530 V CB 1.677 33.438 31.823 -0.104 0.000 0.997 530 V HN 0.206 nan 8.190 nan 0.000 0.436 531 R N 1.573 122.059 120.500 -0.023 0.000 2.075 531 R HA 0.055 4.393 4.340 -0.003 0.000 0.226 531 R C 0.940 177.224 176.300 -0.026 0.000 1.114 531 R CA 1.364 57.456 56.100 -0.013 0.000 0.972 531 R CB -0.247 30.051 30.300 -0.003 0.000 0.869 531 R HN 0.870 nan 8.270 nan 0.000 0.437 532 T N 3.249 117.782 114.554 -0.035 0.000 3.462 532 T HA 0.117 4.465 4.350 -0.003 0.000 0.257 532 T C -0.008 174.660 174.700 -0.054 0.000 1.015 532 T CA 0.260 62.336 62.100 -0.040 0.000 1.135 532 T CB 0.001 68.845 68.868 -0.040 0.000 1.061 532 T HN 0.028 nan 8.240 nan 0.000 0.772 533 K N 2.365 122.734 120.400 -0.053 0.000 2.298 533 K HA 0.309 4.627 4.320 -0.003 0.000 0.280 533 K C -0.188 176.364 176.600 -0.080 0.000 1.032 533 K CA -0.849 55.398 56.287 -0.067 0.000 0.958 533 K CB 0.668 33.135 32.500 -0.055 0.000 0.978 533 K HN 0.198 nan 8.250 nan 0.000 0.472 534 L N 2.798 123.954 121.223 -0.112 0.000 2.418 534 L HA 0.168 4.506 4.340 -0.003 0.000 0.265 534 L C 0.387 177.168 176.870 -0.148 0.000 1.143 534 L CA 0.111 54.871 54.840 -0.133 0.000 0.809 534 L CB 0.433 42.389 42.059 -0.173 0.000 1.124 534 L HN 0.387 nan 8.230 nan 0.000 0.456 535 K N 3.397 123.722 120.400 -0.125 0.000 2.349 535 K HA 0.277 4.595 4.320 -0.003 0.000 0.289 535 K C -0.882 175.620 176.600 -0.163 0.000 1.064 535 K CA -0.001 56.224 56.287 -0.103 0.000 0.947 535 K CB 0.220 32.686 32.500 -0.057 0.000 1.007 535 K HN 0.406 nan 8.250 nan 0.000 0.478 536 L N 4.603 125.731 121.223 -0.158 0.000 2.288 536 L HA 0.135 4.473 4.340 -0.003 0.000 0.283 536 L C 0.747 177.658 176.870 0.067 0.000 1.072 536 L CA -0.577 54.134 54.840 -0.215 0.000 0.862 536 L CB 0.261 42.205 42.059 -0.192 0.000 1.245 536 L HN 0.706 nan 8.230 nan 0.000 0.432 537 T N 0.351 114.985 114.554 0.134 0.000 2.902 537 T HA 0.494 4.842 4.350 -0.003 0.000 0.280 537 T C -2.505 172.342 174.700 0.245 0.000 0.992 537 T CA -2.168 60.030 62.100 0.163 0.000 1.015 537 T CB 1.199 70.131 68.868 0.106 0.000 1.044 537 T HN 0.136 nan 8.240 nan 0.000 0.520 538 P HA 0.195 nan 4.420 nan 0.000 0.265 538 P C -0.436 176.900 177.300 0.061 0.000 1.193 538 P CA -0.088 63.080 63.100 0.112 0.000 0.765 538 P CB 0.084 31.826 31.700 0.069 0.000 0.823 539 I N 2.457 123.011 120.570 -0.026 0.000 2.452 539 I HA 0.048 4.216 4.170 -0.003 0.000 0.287 539 I C 1.656 177.734 176.117 -0.065 0.000 1.079 539 I CA -0.131 61.093 61.300 -0.128 0.000 1.387 539 I CB 0.907 38.722 38.000 -0.307 0.000 1.404 539 I HN 0.440 nan 8.210 nan 0.000 0.522 540 A N 5.976 128.771 122.820 -0.041 0.000 1.927 540 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 540 A C 2.386 179.948 177.584 -0.037 0.000 1.185 540 A CA 2.204 54.225 52.037 -0.026 0.000 0.639 540 A CB -0.557 18.435 19.000 -0.015 0.000 0.820 540 A HN 0.859 nan 8.150 nan 0.000 0.451 541 A N -0.550 122.240 122.820 -0.051 0.000 2.067 541 A HA 0.239 4.557 4.320 -0.003 0.000 0.219 541 A C 2.395 179.944 177.584 -0.058 0.000 1.158 541 A CA 1.729 53.736 52.037 -0.049 0.000 0.661 541 A CB -0.842 18.128 19.000 -0.049 0.000 0.801 541 A HN 1.090 nan 8.150 nan 0.000 0.452 542 A N -0.146 122.636 122.820 -0.063 0.000 1.883 542 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 542 A C 2.403 179.949 177.584 -0.063 0.000 1.186 542 A CA 1.983 53.982 52.037 -0.063 0.000 0.624 542 A CB -1.414 17.559 19.000 -0.045 0.000 0.822 542 A HN 0.769 nan 8.150 nan 0.000 0.444 543 G N -1.574 107.198 108.800 -0.047 0.000 2.448 543 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.219 543 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.219 543 G C 1.435 176.304 174.900 -0.050 0.000 1.127 543 G CA 0.971 46.045 45.100 -0.043 0.000 0.766 543 G HN 0.492 nan 8.290 nan 0.000 0.552 544 Q N -0.265 119.505 119.800 -0.052 0.000 2.424 544 Q HA 0.233 4.571 4.340 -0.003 0.000 0.204 544 Q C 1.085 177.044 176.000 -0.068 0.000 0.933 544 Q CA -0.121 55.652 55.803 -0.050 0.000 0.929 544 Q CB 0.057 28.773 28.738 -0.037 0.000 1.037 544 Q HN 0.418 nan 8.270 nan 0.000 0.511 545 L N 2.753 123.919 121.223 -0.095 0.000 2.534 545 L HA -0.026 4.312 4.340 -0.003 0.000 0.271 545 L C 0.417 177.187 176.870 -0.166 0.000 1.178 545 L CA -0.164 54.592 54.840 -0.140 0.000 0.907 545 L CB 0.070 42.007 42.059 -0.202 0.000 1.164 545 L HN -0.061 nan 8.230 nan 0.000 0.482 546 D N 5.012 125.325 120.400 -0.145 0.000 2.422 546 D HA 0.160 4.798 4.640 -0.003 0.000 0.227 546 D C 0.420 176.570 176.300 -0.250 0.000 1.190 546 D CA -0.042 53.873 54.000 -0.141 0.000 0.905 546 D CB 0.543 41.302 40.800 -0.068 0.000 1.034 546 D HN 0.373 nan 8.370 nan 0.000 0.507 547 L N 2.663 123.660 121.223 -0.377 0.000 2.791 547 L HA 0.133 4.471 4.340 -0.003 0.000 0.239 547 L C 0.875 177.582 176.870 -0.273 0.000 1.203 547 L CA -0.433 53.972 54.840 -0.726 0.000 1.002 547 L CB -0.436 41.073 42.059 -0.916 0.000 1.295 547 L HN 0.303 nan 8.230 nan 0.000 0.504 548 S N -0.128 115.521 115.700 -0.085 0.000 2.549 548 S HA 0.362 4.830 4.470 -0.003 0.000 0.286 548 S C 1.325 175.999 174.600 0.123 0.000 1.314 548 S CA 0.376 58.588 58.200 0.021 0.000 1.062 548 S CB 1.249 64.451 63.200 0.002 0.000 0.865 548 S HN 0.603 nan 8.310 nan 0.000 0.498 549 G N 2.784 111.674 108.800 0.149 0.000 2.199 549 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.254 549 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.254 549 G C 0.506 175.628 174.900 0.370 0.000 0.982 549 G CA 0.326 45.543 45.100 0.195 0.000 0.632 549 G HN 0.707 nan 8.290 nan 0.000 0.529 550 W N 0.164 121.399 121.300 -0.108 0.000 2.381 550 W HA 0.430 5.088 4.660 -0.004 0.000 0.301 550 W C 1.199 177.259 176.519 -0.765 0.000 1.205 550 W CA 1.370 58.375 57.345 -0.567 0.000 1.285 550 W CB -0.329 28.481 29.460 -1.084 0.000 1.133 550 W HN 0.226 nan 8.180 nan 0.000 0.521 551 F N -0.575 119.562 119.950 0.312 0.000 2.542 551 F HA 0.321 4.846 4.527 -0.003 0.000 0.323 551 F C 0.832 176.765 175.800 0.222 0.000 1.411 551 F CA -0.490 57.670 58.000 0.266 0.000 1.124 551 F CB 0.049 39.162 39.000 0.188 0.000 1.331 551 F HN -0.381 nan 8.300 nan 0.000 0.560 552 T N -0.310 114.449 114.554 0.343 0.000 3.114 552 T HA 0.633 4.981 4.350 -0.003 0.000 0.240 552 T C 0.647 175.500 174.700 0.255 0.000 0.983 552 T CA 0.648 62.902 62.100 0.256 0.000 1.151 552 T CB 0.437 69.445 68.868 0.234 0.000 0.974 552 T HN 0.295 nan 8.240 nan 0.000 0.442 553 A N 0.225 123.154 122.820 0.182 0.000 2.594 553 A HA 0.748 5.066 4.320 -0.003 0.000 0.291 553 A C -0.328 176.927 177.584 -0.549 0.000 1.105 553 A CA -0.409 51.593 52.037 -0.059 0.000 0.694 553 A CB 0.865 19.680 19.000 -0.308 0.000 1.291 553 A HN 0.348 nan 8.150 nan 0.000 0.410 554 G N -1.335 106.879 108.800 -0.976 0.000 2.400 554 G HA2 0.528 4.485 3.960 -0.003 0.000 0.301 554 G HA3 0.528 4.485 3.960 -0.003 0.000 0.301 554 G C -0.784 173.470 174.900 -1.077 0.000 1.154 554 G CA -0.031 44.112 45.100 -1.595 0.000 0.852 554 G HN 0.610 nan 8.290 nan 0.000 0.511 555 Y N 0.447 120.523 120.300 -0.374 0.000 2.767 555 Y HA 0.293 4.841 4.550 -0.003 0.000 0.254 555 Y C 1.396 177.214 175.900 -0.136 0.000 1.133 555 Y CA -0.778 57.208 58.100 -0.190 0.000 1.225 555 Y CB 0.418 38.782 38.460 -0.160 0.000 1.312 555 Y HN 0.503 nan 8.280 nan 0.000 0.560 556 S N 0.588 116.261 115.700 -0.044 0.000 2.544 556 S HA 0.332 4.800 4.470 -0.003 0.000 0.290 556 S C 1.436 176.054 174.600 0.031 0.000 1.276 556 S CA 1.518 59.718 58.200 0.001 0.000 1.075 556 S CB 0.095 63.298 63.200 0.004 0.000 0.849 556 S HN 1.013 nan 8.310 nan 0.000 0.494 557 G N 3.482 112.303 108.800 0.035 0.000 2.199 557 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.254 557 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.254 557 G C 0.801 175.737 174.900 0.060 0.000 0.982 557 G CA 0.359 45.489 45.100 0.050 0.000 0.632 557 G HN 1.338 nan 8.290 nan 0.000 0.529 558 G N -0.176 108.665 108.800 0.068 0.000 3.189 558 G HA2 0.414 4.372 3.960 -0.003 0.000 0.225 558 G HA3 0.414 4.372 3.960 -0.003 0.000 0.225 558 G C 0.438 175.373 174.900 0.057 0.000 1.159 558 G CA 1.172 46.330 45.100 0.097 0.000 0.763 558 G HN 1.222 nan 8.290 nan 0.000 0.549 559 D N -0.484 119.918 120.400 0.003 0.000 2.716 559 D HA -0.161 4.477 4.640 -0.003 0.000 0.239 559 D C -0.103 176.157 176.300 -0.068 0.000 1.125 559 D CA 0.317 54.296 54.000 -0.036 0.000 0.681 559 D CB -1.224 39.567 40.800 -0.015 0.000 1.070 559 D HN 0.110 nan 8.370 nan 0.000 0.432 560 I N 1.235 121.730 120.570 -0.125 0.000 2.412 560 I HA 0.389 4.557 4.170 -0.003 0.000 0.296 560 I C 0.001 175.953 176.117 -0.276 0.000 0.987 560 I CA -0.764 60.384 61.300 -0.254 0.000 1.180 560 I CB 1.205 38.901 38.000 -0.507 0.000 1.340 560 I HN 0.110 nan 8.210 nan 0.000 0.455 561 Y N 5.735 125.806 120.300 -0.382 0.000 2.391 561 Y HA 0.461 5.009 4.550 -0.003 0.000 0.341 561 Y C -0.871 174.838 175.900 -0.317 0.000 0.965 561 Y CA -0.517 57.356 58.100 -0.377 0.000 1.067 561 Y CB 1.299 39.605 38.460 -0.257 0.000 1.199 561 Y HN 0.551 nan 8.280 nan 0.000 0.450 562 H N 3.921 122.319 119.070 -1.120 0.000 2.489 562 H HA 0.622 5.176 4.556 -0.003 0.000 0.343 562 H C -0.717 174.051 175.328 -0.932 0.000 1.086 562 H CA -0.726 54.772 56.048 -0.917 0.000 1.198 562 H CB 1.701 30.822 29.762 -1.067 0.000 1.490 562 H HN 0.774 nan 8.280 nan 0.000 0.504 563 S N 0.000 115.471 115.700 -0.381 0.000 2.498 563 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 563 S CA 0.000 58.075 58.200 -0.208 0.000 1.107 563 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517