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 2wva_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.486 174.600 -0.190 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 Y N 1.147 121.476 120.300 0.048 0.000 2.457 3 Y HA 0.726 5.289 4.550 0.021 0.000 0.333 3 Y C 1.161 177.099 175.900 0.063 0.000 1.119 3 Y CA 0.038 58.179 58.100 0.069 0.000 1.143 3 Y CB 2.111 40.650 38.460 0.130 0.000 1.230 3 Y HN 0.998 nan 8.280 nan 0.000 0.469 4 T N -2.663 112.011 114.554 0.200 0.000 2.948 4 T HA 0.342 4.705 4.350 0.021 0.000 0.285 4 T C 0.888 175.683 174.700 0.158 0.000 1.019 4 T CA -0.758 61.420 62.100 0.131 0.000 1.013 4 T CB 1.109 70.019 68.868 0.071 0.000 1.117 4 T HN 0.366 nan 8.240 nan 0.000 0.533 5 V N 1.756 121.717 119.914 0.079 0.000 2.317 5 V HA -0.134 3.999 4.120 0.021 0.000 0.251 5 V C 2.817 178.963 176.094 0.087 0.000 1.065 5 V CA 2.665 64.991 62.300 0.043 0.000 1.049 5 V CB -1.467 30.353 31.823 -0.005 0.000 0.651 5 V HN 1.112 nan 8.190 nan 0.000 0.450 6 G N -0.349 108.496 108.800 0.075 0.000 2.394 6 G HA2 -0.227 3.746 3.960 0.021 0.000 0.215 6 G HA3 -0.227 3.746 3.960 0.021 0.000 0.215 6 G C 1.740 176.694 174.900 0.089 0.000 1.165 6 G CA 1.393 46.529 45.100 0.060 0.000 0.784 6 G HN 0.588 nan 8.290 nan 0.000 0.535 7 T N -2.678 111.958 114.554 0.136 0.000 3.023 7 T HA -0.057 4.305 4.350 0.021 0.000 0.266 7 T C 2.057 176.955 174.700 0.330 0.000 1.093 7 T CA 1.008 63.215 62.100 0.178 0.000 1.129 7 T CB -0.340 68.593 68.868 0.107 0.000 0.899 7 T HN 0.249 nan 8.240 nan 0.000 0.491 8 Y N 1.641 122.062 120.300 0.202 0.000 2.114 8 Y HA 0.032 4.595 4.550 0.021 0.000 0.284 8 Y C 2.177 178.063 175.900 -0.023 0.000 1.143 8 Y CA 1.292 59.413 58.100 0.035 0.000 1.135 8 Y CB -0.618 37.826 38.460 -0.027 0.000 0.980 8 Y HN 0.225 nan 8.280 nan 0.000 0.499 9 L N 0.712 122.078 121.223 0.238 0.000 2.012 9 L HA -0.169 4.184 4.340 0.021 0.000 0.210 9 L C 2.453 179.314 176.870 -0.014 0.000 1.073 9 L CA 2.337 57.234 54.840 0.094 0.000 0.748 9 L CB -1.429 40.652 42.059 0.037 0.000 0.891 9 L HN 0.264 nan 8.230 nan 0.000 0.431 10 A N -0.841 121.970 122.820 -0.014 0.000 1.908 10 A HA -0.284 4.049 4.320 0.021 0.000 0.218 10 A C 2.256 179.819 177.584 -0.035 0.000 1.181 10 A CA 1.928 53.935 52.037 -0.050 0.000 0.627 10 A CB -0.779 18.207 19.000 -0.023 0.000 0.818 10 A HN 0.606 nan 8.150 nan 0.000 0.445 11 E N -0.202 119.982 120.200 -0.025 0.000 2.047 11 E HA -0.164 4.199 4.350 0.021 0.000 0.191 11 E C 2.176 178.702 176.600 -0.122 0.000 0.987 11 E CA 1.176 57.540 56.400 -0.059 0.000 0.799 11 E CB -0.185 29.470 29.700 -0.074 0.000 0.752 11 E HN 0.351 nan 8.360 nan 0.000 0.449 12 R N 0.252 120.638 120.500 -0.192 0.000 2.103 12 R HA -0.111 4.242 4.340 0.021 0.000 0.242 12 R C 2.509 178.763 176.300 -0.077 0.000 1.142 12 R CA 1.277 57.284 56.100 -0.155 0.000 0.960 12 R CB -1.092 29.125 30.300 -0.138 0.000 0.858 12 R HN 0.349 nan 8.270 nan 0.000 0.439 13 L N -0.010 121.177 121.223 -0.059 0.000 2.046 13 L HA -0.136 4.217 4.340 0.021 0.000 0.208 13 L C 2.463 179.335 176.870 0.005 0.000 1.077 13 L CA 0.900 55.723 54.840 -0.028 0.000 0.747 13 L CB -0.536 41.495 42.059 -0.047 0.000 0.896 13 L HN -0.057 nan 8.230 nan 0.000 0.432 14 V N -0.393 119.518 119.914 -0.006 0.000 2.407 14 V HA -0.292 3.841 4.120 0.021 0.000 0.248 14 V C 2.433 178.545 176.094 0.029 0.000 1.055 14 V CA 1.629 63.936 62.300 0.011 0.000 1.049 14 V CB -0.484 31.338 31.823 -0.001 0.000 0.662 14 V HN 0.503 nan 8.190 nan 0.000 0.455 15 Q N -0.233 119.578 119.800 0.018 0.000 2.226 15 Q HA -0.110 4.242 4.340 0.021 0.000 0.204 15 Q C 2.040 178.140 176.000 0.166 0.000 0.975 15 Q CA 1.760 57.598 55.803 0.058 0.000 0.866 15 Q CB -0.186 28.563 28.738 0.018 0.000 0.915 15 Q HN 0.869 nan 8.270 nan 0.000 0.440 16 I N -4.617 116.036 120.570 0.139 0.000 3.793 16 I HA 0.337 4.520 4.170 0.021 0.000 0.315 16 I C 0.917 177.186 176.117 0.253 0.000 1.275 16 I CA 0.711 62.164 61.300 0.255 0.000 1.214 16 I CB 0.249 38.255 38.000 0.010 0.000 1.018 16 I HN 0.167 nan 8.210 nan 0.000 0.439 17 G N 1.404 110.297 108.800 0.155 0.000 2.184 17 G HA2 -0.168 3.805 3.960 0.021 0.000 0.206 17 G HA3 -0.168 3.805 3.960 0.021 0.000 0.206 17 G C -0.209 174.769 174.900 0.130 0.000 0.995 17 G CA -0.388 44.782 45.100 0.116 0.000 0.651 17 G HN 0.216 nan 8.290 nan 0.000 0.511 18 L N 0.931 122.242 121.223 0.147 0.000 2.455 18 L HA 0.414 4.766 4.340 0.021 0.000 0.272 18 L C 1.434 178.381 176.870 0.128 0.000 1.174 18 L CA 0.513 55.475 54.840 0.203 0.000 0.869 18 L CB 0.920 43.065 42.059 0.143 0.000 1.130 18 L HN 0.021 nan 8.230 nan 0.000 0.474 19 K N 2.149 122.666 120.400 0.195 0.000 2.355 19 K HA 0.253 4.585 4.320 0.021 0.000 0.198 19 K C -0.368 175.961 176.600 -0.453 0.000 1.039 19 K CA 0.056 56.300 56.287 -0.072 0.000 1.075 19 K CB 0.371 32.842 32.500 -0.049 0.000 0.870 19 K HN 0.611 nan 8.250 nan 0.000 0.540 20 H N -0.448 118.529 119.070 -0.154 0.000 3.012 20 H HA 0.353 4.921 4.556 0.021 0.000 0.367 20 H C -0.401 174.577 175.328 -0.582 0.000 1.211 20 H CA -0.964 54.784 56.048 -0.500 0.000 1.139 20 H CB 1.290 30.596 29.762 -0.759 0.000 1.838 20 H HN 0.047 nan 8.280 nan 0.000 0.550 21 H N 0.192 118.954 119.070 -0.512 0.000 2.821 21 H HA 0.493 5.062 4.556 0.021 0.000 0.373 21 H C -1.549 173.420 175.328 -0.597 0.000 1.165 21 H CA -0.932 54.851 56.048 -0.441 0.000 1.154 21 H CB 1.299 30.949 29.762 -0.187 0.000 1.765 21 H HN 0.354 nan 8.280 nan 0.000 0.549 22 F N 0.649 120.548 119.950 -0.085 0.000 2.450 22 F HA 0.695 5.235 4.527 0.021 0.000 0.332 22 F C 0.285 176.102 175.800 0.028 0.000 1.093 22 F CA -0.404 57.548 58.000 -0.080 0.000 1.003 22 F CB 2.122 41.102 39.000 -0.034 0.000 1.151 22 F HN 0.862 nan 8.300 nan 0.000 0.474 23 A N 1.461 124.397 122.820 0.194 0.000 2.549 23 A HA 0.833 5.166 4.320 0.021 0.000 0.297 23 A C -1.922 175.825 177.584 0.273 0.000 1.061 23 A CA -0.730 51.443 52.037 0.227 0.000 0.690 23 A CB 1.595 20.741 19.000 0.244 0.000 1.287 23 A HN 0.494 nan 8.150 nan 0.000 0.402 24 V N 1.511 121.548 119.914 0.206 0.000 2.443 24 V HA 0.641 4.774 4.120 0.021 0.000 0.293 24 V C 0.709 176.882 176.094 0.132 0.000 1.021 24 V CA -0.343 62.054 62.300 0.162 0.000 0.848 24 V CB 1.155 33.038 31.823 0.101 0.000 0.998 24 V HN 1.483 nan 8.190 nan 0.000 0.424 25 A N 3.550 126.431 122.820 0.102 0.000 2.483 25 A HA 0.734 5.067 4.320 0.021 0.000 0.238 25 A C 0.650 178.283 177.584 0.081 0.000 1.070 25 A CA 0.704 52.786 52.037 0.076 0.000 0.770 25 A CB 0.301 19.303 19.000 0.004 0.000 1.008 25 A HN 1.434 nan 8.150 nan 0.000 0.497 26 G N 0.374 109.237 108.800 0.105 0.000 2.720 26 G HA2 0.460 4.432 3.960 0.021 0.000 0.295 26 G HA3 0.460 4.432 3.960 0.021 0.000 0.295 26 G C -0.004 174.974 174.900 0.129 0.000 1.437 26 G CA 0.225 45.412 45.100 0.144 0.000 0.886 26 G HN 0.689 nan 8.290 nan 0.000 0.509 27 D N -0.348 120.107 120.400 0.091 0.000 2.221 27 D HA -0.191 4.461 4.640 0.021 0.000 0.204 27 D C 1.126 177.412 176.300 -0.023 0.000 0.982 27 D CA 1.279 55.266 54.000 -0.022 0.000 0.857 27 D CB -0.143 40.580 40.800 -0.129 0.000 0.934 27 D HN 0.390 nan 8.370 nan 0.000 0.475 28 Y N 0.759 121.151 120.300 0.152 0.000 2.583 28 Y HA 0.035 4.601 4.550 0.027 0.000 0.293 28 Y C 1.418 177.362 175.900 0.073 0.000 1.157 28 Y CA 1.022 59.182 58.100 0.099 0.000 1.315 28 Y CB -0.247 38.280 38.460 0.112 0.000 1.021 28 Y HN 0.214 nan 8.280 nan 0.000 0.536 29 N N -1.608 117.214 118.700 0.202 0.000 2.143 29 N HA 0.033 4.786 4.740 0.021 0.000 0.222 29 N C 0.841 176.412 175.510 0.101 0.000 1.264 29 N CA 0.148 53.281 53.050 0.140 0.000 0.897 29 N CB -0.863 37.706 38.487 0.137 0.000 1.092 29 N HN 0.236 nan 8.380 nan 0.000 0.516 30 L N -0.004 121.268 121.223 0.082 0.000 2.012 30 L HA -0.097 4.256 4.340 0.021 0.000 0.210 30 L C 1.936 178.837 176.870 0.053 0.000 1.073 30 L CA 1.262 56.137 54.840 0.058 0.000 0.748 30 L CB -0.539 41.538 42.059 0.029 0.000 0.891 30 L HN 0.026 nan 8.230 nan 0.000 0.431 31 V N -0.146 119.796 119.914 0.047 0.000 2.358 31 V HA -0.271 3.862 4.120 0.021 0.000 0.246 31 V C 2.413 178.534 176.094 0.045 0.000 1.047 31 V CA 1.517 63.841 62.300 0.040 0.000 1.035 31 V CB -0.428 31.415 31.823 0.034 0.000 0.658 31 V HN 0.312 nan 8.190 nan 0.000 0.452 32 L N -0.051 121.202 121.223 0.051 0.000 2.013 32 L HA -0.200 4.153 4.340 0.021 0.000 0.212 32 L C 2.220 179.119 176.870 0.049 0.000 1.073 32 L CA 2.001 56.866 54.840 0.043 0.000 0.753 32 L CB -0.635 41.448 42.059 0.041 0.000 0.890 32 L HN 0.218 nan 8.230 nan 0.000 0.432 33 L N -0.798 120.471 121.223 0.076 0.000 2.079 33 L HA -0.229 4.124 4.340 0.021 0.000 0.210 33 L C 2.294 179.224 176.870 0.100 0.000 1.081 33 L CA 1.343 56.251 54.840 0.113 0.000 0.752 33 L CB -0.933 41.220 42.059 0.156 0.000 0.896 33 L HN 0.310 nan 8.230 nan 0.000 0.433 34 D N 0.065 120.508 120.400 0.072 0.000 2.104 34 D HA -0.182 4.470 4.640 0.021 0.000 0.194 34 D C 1.978 178.304 176.300 0.044 0.000 0.994 34 D CA 1.126 55.159 54.000 0.055 0.000 0.830 34 D CB -0.315 40.508 40.800 0.037 0.000 0.959 34 D HN 0.336 nan 8.370 nan 0.000 0.452 35 N N 0.268 118.990 118.700 0.037 0.000 2.188 35 N HA -0.079 4.674 4.740 0.021 0.000 0.184 35 N C 2.075 177.599 175.510 0.023 0.000 1.018 35 N CA 0.444 53.510 53.050 0.027 0.000 0.858 35 N CB -0.036 38.469 38.487 0.030 0.000 0.989 35 N HN 0.220 nan 8.380 nan 0.000 0.426 36 L N 1.015 122.249 121.223 0.019 0.000 2.141 36 L HA -0.091 4.262 4.340 0.021 0.000 0.209 36 L C 2.224 179.133 176.870 0.064 0.000 1.094 36 L CA 0.645 55.481 54.840 -0.007 0.000 0.763 36 L CB -0.285 41.711 42.059 -0.104 0.000 0.908 36 L HN 0.129 nan 8.230 nan 0.000 0.437 37 L N -0.573 120.700 121.223 0.083 0.000 2.362 37 L HA -0.180 4.173 4.340 0.021 0.000 0.219 37 L C 2.317 179.208 176.870 0.035 0.000 1.134 37 L CA 0.630 55.514 54.840 0.073 0.000 0.807 37 L CB -0.217 41.887 42.059 0.076 0.000 0.927 37 L HN 0.306 nan 8.230 nan 0.000 0.447 38 L N -0.735 120.502 121.223 0.023 0.000 2.201 38 L HA -0.134 4.219 4.340 0.021 0.000 0.212 38 L C 1.188 178.054 176.870 -0.007 0.000 1.105 38 L CA 0.473 55.313 54.840 0.001 0.000 0.775 38 L CB -0.426 41.627 42.059 -0.011 0.000 0.913 38 L HN 0.309 nan 8.230 nan 0.000 0.440 39 N N 1.008 119.710 118.700 0.004 0.000 2.406 39 N HA 0.001 4.754 4.740 0.021 0.000 0.251 39 N C 0.520 176.026 175.510 -0.006 0.000 1.069 39 N CA 0.095 53.145 53.050 -0.001 0.000 0.947 39 N CB 1.017 39.510 38.487 0.009 0.000 1.111 39 N HN 0.003 nan 8.380 nan 0.000 0.497 40 K N 2.289 122.679 120.400 -0.018 0.000 2.487 40 K HA 0.093 4.425 4.320 0.021 0.000 0.192 40 K C 0.421 176.994 176.600 -0.044 0.000 1.027 40 K CA 0.115 56.384 56.287 -0.029 0.000 1.054 40 K CB 0.276 32.760 32.500 -0.027 0.000 0.824 40 K HN 0.514 nan 8.250 nan 0.000 0.510 41 N N 1.222 119.900 118.700 -0.037 0.000 2.521 41 N HA -0.013 4.740 4.740 0.021 0.000 0.188 41 N C 0.749 176.212 175.510 -0.078 0.000 1.146 41 N CA 0.418 53.439 53.050 -0.048 0.000 0.893 41 N CB 0.134 38.605 38.487 -0.028 0.000 0.975 41 N HN 0.387 nan 8.380 nan 0.000 0.451 42 M N -1.640 117.909 119.600 -0.085 0.000 2.575 42 M HA 0.491 4.983 4.480 0.021 0.000 0.284 42 M C -1.373 174.815 176.300 -0.188 0.000 1.253 42 M CA -0.831 54.377 55.300 -0.154 0.000 0.861 42 M CB 2.562 35.123 32.600 -0.064 0.000 1.733 42 M HN -0.296 nan 8.290 nan 0.000 0.462 43 E N 1.012 121.001 120.200 -0.351 0.000 2.248 43 E HA 0.346 4.709 4.350 0.021 0.000 0.272 43 E C -1.383 174.893 176.600 -0.541 0.000 1.008 43 E CA -0.818 55.378 56.400 -0.340 0.000 0.856 43 E CB 2.106 31.627 29.700 -0.300 0.000 1.120 43 E HN 0.620 nan 8.360 nan 0.000 0.397 44 Q N 1.769 121.230 119.800 -0.565 0.000 2.340 44 Q HA 0.320 4.673 4.340 0.021 0.000 0.259 44 Q C -1.478 173.953 176.000 -0.948 0.000 0.964 44 Q CA -0.516 54.739 55.803 -0.914 0.000 0.900 44 Q CB 1.122 29.534 28.738 -0.542 0.000 1.228 44 Q HN 0.253 nan 8.270 nan 0.000 0.449 45 V N 5.199 124.543 119.914 -0.950 0.000 2.417 45 V HA 0.342 4.475 4.120 0.021 0.000 0.291 45 V C -0.967 174.818 176.094 -0.514 0.000 1.024 45 V CA -0.711 61.180 62.300 -0.681 0.000 0.861 45 V CB 0.742 32.208 31.823 -0.596 0.000 0.985 45 V HN 0.656 nan 8.190 nan 0.000 0.436 46 Y N 2.450 122.787 120.300 0.062 0.000 2.334 46 Y HA 0.631 5.193 4.550 0.021 0.000 0.328 46 Y C 0.520 176.493 175.900 0.121 0.000 1.130 46 Y CA -0.688 57.461 58.100 0.082 0.000 1.163 46 Y CB 1.277 39.757 38.460 0.032 0.000 1.207 46 Y HN 0.569 nan 8.280 nan 0.000 0.471 47 C N 0.252 119.708 119.300 0.260 0.000 2.719 47 C HA 0.357 4.830 4.460 0.021 0.000 0.327 47 C C 1.515 176.542 174.990 0.062 0.000 1.238 47 C CA -0.701 58.398 59.018 0.134 0.000 1.727 47 C CB 1.516 29.353 27.740 0.163 0.000 2.256 47 C HN 1.112 nan 8.230 nan 0.000 0.489 48 C N 1.456 120.747 119.300 -0.015 0.000 2.462 48 C HA 0.004 4.477 4.460 0.021 0.000 0.278 48 C C 0.989 175.984 174.990 0.008 0.000 1.253 48 C CA 1.064 60.067 59.018 -0.025 0.000 1.713 48 C CB -1.438 26.258 27.740 -0.073 0.000 2.049 48 C HN 1.007 nan 8.230 nan 0.000 0.477 49 N N -0.666 118.044 118.700 0.016 0.000 2.697 49 N HA 0.301 5.054 4.740 0.021 0.000 0.272 49 N C -0.370 175.156 175.510 0.026 0.000 1.381 49 N CA -0.578 52.487 53.050 0.025 0.000 0.797 49 N CB 0.443 38.947 38.487 0.028 0.000 1.523 49 N HN -0.091 nan 8.380 nan 0.000 0.518 50 E N -0.496 119.711 120.200 0.011 0.000 2.216 50 E HA 0.052 4.414 4.350 0.021 0.000 0.192 50 E C 1.352 177.930 176.600 -0.037 0.000 0.988 50 E CA 0.362 56.758 56.400 -0.007 0.000 0.834 50 E CB -0.159 29.521 29.700 -0.033 0.000 0.772 50 E HN 0.532 nan 8.360 nan 0.000 0.479 51 L N 1.031 122.236 121.223 -0.029 0.000 2.017 51 L HA -0.152 4.201 4.340 0.021 0.000 0.208 51 L C 1.330 178.171 176.870 -0.048 0.000 1.073 51 L CA 1.748 56.543 54.840 -0.074 0.000 0.745 51 L CB -0.424 41.651 42.059 0.026 0.000 0.894 51 L HN 0.032 nan 8.230 nan 0.000 0.432 52 N N -1.197 117.535 118.700 0.054 0.000 2.244 52 N HA -0.195 4.558 4.740 0.021 0.000 0.183 52 N C 2.003 177.548 175.510 0.057 0.000 1.016 52 N CA 1.373 54.482 53.050 0.099 0.000 0.866 52 N CB -1.016 37.502 38.487 0.052 0.000 0.980 52 N HN 0.530 nan 8.380 nan 0.000 0.430 53 C N 0.323 119.640 119.300 0.029 0.000 2.432 53 C HA 0.031 4.504 4.460 0.021 0.000 0.277 53 C C 2.733 177.699 174.990 -0.041 0.000 1.249 53 C CA 1.270 60.309 59.018 0.037 0.000 1.725 53 C CB -1.259 26.529 27.740 0.079 0.000 2.028 53 C HN 0.512 nan 8.230 nan 0.000 0.477 54 G N -0.760 107.989 108.800 -0.084 0.000 2.418 54 G HA2 -0.164 3.809 3.960 0.021 0.000 0.217 54 G HA3 -0.164 3.809 3.960 0.021 0.000 0.217 54 G C 1.320 176.153 174.900 -0.110 0.000 1.158 54 G CA 0.821 45.835 45.100 -0.143 0.000 0.771 54 G HN 0.483 nan 8.290 nan 0.000 0.545 55 F N 1.689 121.634 119.950 -0.008 0.000 2.325 55 F HA 0.074 4.615 4.527 0.023 0.000 0.299 55 F C 2.958 178.704 175.800 -0.089 0.000 1.090 55 F CA 0.767 58.780 58.000 0.022 0.000 1.392 55 F CB -0.340 38.687 39.000 0.045 0.000 1.053 55 F HN 0.080 nan 8.300 nan 0.000 0.521 56 S N 0.017 115.697 115.700 -0.034 0.000 2.368 56 S HA -0.144 4.339 4.470 0.021 0.000 0.224 56 S C 2.432 176.633 174.600 -0.665 0.000 1.029 56 S CA 1.033 59.022 58.200 -0.351 0.000 0.988 56 S CB -0.648 62.273 63.200 -0.464 0.000 0.838 56 S HN 0.344 nan 8.310 nan 0.000 0.462 57 A N 1.619 124.088 122.820 -0.585 0.000 1.902 57 A HA -0.151 4.181 4.320 0.021 0.000 0.217 57 A C 2.092 179.697 177.584 0.035 0.000 1.181 57 A CA 1.482 53.360 52.037 -0.265 0.000 0.623 57 A CB -0.564 18.416 19.000 -0.033 0.000 0.818 57 A HN 0.446 nan 8.150 nan 0.000 0.443 58 E N -0.158 120.099 120.200 0.094 0.000 2.085 58 E HA -0.170 4.193 4.350 0.021 0.000 0.194 58 E C 2.129 178.888 176.600 0.264 0.000 0.994 58 E CA 1.401 57.937 56.400 0.227 0.000 0.801 58 E CB -0.457 29.479 29.700 0.393 0.000 0.743 58 E HN 0.518 nan 8.360 nan 0.000 0.453 59 G N -0.435 108.491 108.800 0.209 0.000 2.408 59 G HA2 -0.282 3.690 3.960 0.021 0.000 0.217 59 G HA3 -0.282 3.690 3.960 0.021 0.000 0.217 59 G C 1.505 176.542 174.900 0.228 0.000 1.150 59 G CA 0.718 45.948 45.100 0.217 0.000 0.776 59 G HN 0.349 nan 8.290 nan 0.000 0.542 60 Y N 1.907 122.215 120.300 0.012 0.000 2.181 60 Y HA -0.015 4.547 4.550 0.021 0.000 0.288 60 Y C 2.925 178.855 175.900 0.051 0.000 1.146 60 Y CA 1.386 59.500 58.100 0.022 0.000 1.164 60 Y CB -0.179 38.364 38.460 0.138 0.000 0.982 60 Y HN 0.245 nan 8.280 nan 0.000 0.515 61 A N 0.310 123.267 122.820 0.228 0.000 1.972 61 A HA -0.196 4.136 4.320 0.021 0.000 0.219 61 A C 2.231 179.864 177.584 0.083 0.000 1.169 61 A CA 1.700 53.824 52.037 0.145 0.000 0.635 61 A CB -0.559 18.532 19.000 0.152 0.000 0.810 61 A HN 0.533 nan 8.150 nan 0.000 0.446 62 R N -0.693 119.897 120.500 0.150 0.000 2.115 62 R HA -0.018 4.335 4.340 0.021 0.000 0.230 62 R C 2.302 178.676 176.300 0.124 0.000 1.111 62 R CA 1.102 57.323 56.100 0.201 0.000 0.976 62 R CB -0.294 30.221 30.300 0.358 0.000 0.870 62 R HN 0.524 nan 8.270 nan 0.000 0.445 63 A N 0.670 123.426 122.820 -0.107 0.000 1.943 63 A HA -0.005 4.328 4.320 0.021 0.000 0.213 63 A C 1.581 178.964 177.584 -0.335 0.000 1.181 63 A CA 0.869 52.640 52.037 -0.444 0.000 0.653 63 A CB 0.279 18.719 19.000 -0.932 0.000 0.833 63 A HN 0.013 nan 8.150 nan 0.000 0.451 64 K N -2.083 118.121 120.400 -0.326 0.000 2.402 64 K HA 0.278 4.610 4.320 0.021 0.000 0.203 64 K C 1.078 177.633 176.600 -0.074 0.000 1.077 64 K CA 0.793 56.932 56.287 -0.246 0.000 1.051 64 K CB 1.134 33.397 32.500 -0.394 0.000 0.907 64 K HN 0.661 nan 8.250 nan 0.000 0.554 65 G N 1.291 110.072 108.800 -0.032 0.000 2.279 65 G HA2 -0.232 3.741 3.960 0.021 0.000 0.223 65 G HA3 -0.232 3.741 3.960 0.021 0.000 0.223 65 G C 0.222 175.156 174.900 0.057 0.000 1.015 65 G CA 0.084 45.195 45.100 0.018 0.000 0.621 65 G HN 0.629 nan 8.290 nan 0.000 0.506 66 A N -1.071 121.809 122.820 0.100 0.000 2.581 66 A HA 1.158 5.491 4.320 0.021 0.000 0.290 66 A C -0.295 177.439 177.584 0.250 0.000 1.119 66 A CA 0.709 52.823 52.037 0.128 0.000 0.670 66 A CB 0.838 19.890 19.000 0.088 0.000 1.280 66 A HN 2.299 nan 8.150 nan 0.000 0.425 67 A N -1.214 121.736 122.820 0.217 0.000 2.566 67 A HA 0.998 5.331 4.320 0.021 0.000 0.290 67 A C -0.784 176.896 177.584 0.160 0.000 1.071 67 A CA 0.063 52.263 52.037 0.271 0.000 0.658 67 A CB 0.505 19.721 19.000 0.361 0.000 1.285 67 A HN 2.659 nan 8.150 nan 0.000 0.427 68 A N -0.520 122.399 122.820 0.166 0.000 2.486 68 A HA 0.967 5.300 4.320 0.021 0.000 0.300 68 A C -0.426 177.279 177.584 0.202 0.000 1.048 68 A CA 0.095 52.212 52.037 0.132 0.000 0.696 68 A CB 1.375 20.416 19.000 0.070 0.000 1.278 68 A HN 2.556 nan 8.150 nan 0.000 0.405 69 A N 1.127 124.036 122.820 0.148 0.000 2.371 69 A HA 0.728 5.061 4.320 0.021 0.000 0.311 69 A C -1.071 176.583 177.584 0.117 0.000 1.068 69 A CA -0.493 51.645 52.037 0.168 0.000 0.744 69 A CB 1.419 20.488 19.000 0.116 0.000 1.239 69 A HN 1.393 nan 8.150 nan 0.000 0.435 70 V N 3.118 123.116 119.914 0.140 0.000 2.409 70 V HA 0.644 4.777 4.120 0.021 0.000 0.291 70 V C 0.121 176.279 176.094 0.106 0.000 1.020 70 V CA -0.401 61.962 62.300 0.104 0.000 0.848 70 V CB 0.941 32.834 31.823 0.118 0.000 0.990 70 V HN 1.172 nan 8.190 nan 0.000 0.430 71 V N 1.506 121.464 119.914 0.073 0.000 3.158 71 V HA 0.787 4.920 4.120 0.021 0.000 0.311 71 V C -0.185 175.956 176.094 0.079 0.000 1.181 71 V CA -0.594 61.745 62.300 0.065 0.000 1.054 71 V CB 2.014 33.848 31.823 0.018 0.000 1.085 71 V HN 0.689 nan 8.190 nan 0.000 0.446 72 T N -0.112 114.492 114.554 0.083 0.000 2.902 72 T HA 0.474 4.837 4.350 0.021 0.000 0.280 72 T C -0.830 173.944 174.700 0.123 0.000 0.992 72 T CA -0.176 62.021 62.100 0.162 0.000 1.015 72 T CB 0.646 69.644 68.868 0.216 0.000 1.044 72 T HN 0.779 nan 8.240 nan 0.000 0.520 73 Y N 2.766 123.092 120.300 0.044 0.000 2.620 73 Y HA 0.199 4.760 4.550 0.018 0.000 0.330 73 Y C 1.573 177.426 175.900 -0.078 0.000 1.186 73 Y CA 1.497 59.524 58.100 -0.120 0.000 1.467 73 Y CB -0.253 37.916 38.460 -0.485 0.000 1.262 73 Y HN 1.003 nan 8.280 nan 0.000 0.550 74 S N 1.036 116.317 115.700 -0.697 0.000 3.844 74 S HA -0.348 4.135 4.470 0.021 0.000 0.256 74 S C 1.405 175.850 174.600 -0.260 0.000 1.740 74 S CA 2.327 60.232 58.200 -0.491 0.000 3.913 74 S CB -1.870 61.162 63.200 -0.280 0.000 0.658 74 S HN 1.167 nan 8.310 nan 0.000 0.463 75 V N 0.809 120.599 119.914 -0.207 0.000 2.515 75 V HA 0.162 4.295 4.120 0.021 0.000 0.250 75 V C 2.196 178.186 176.094 -0.174 0.000 1.058 75 V CA 2.523 64.707 62.300 -0.193 0.000 1.064 75 V CB -1.489 30.157 31.823 -0.294 0.000 0.675 75 V HN 0.723 nan 8.190 nan 0.000 0.461 76 G N -0.229 108.467 108.800 -0.173 0.000 2.417 76 G HA2 0.084 4.057 3.960 0.021 0.000 0.212 76 G HA3 0.084 4.057 3.960 0.021 0.000 0.212 76 G C 1.711 176.492 174.900 -0.198 0.000 1.187 76 G CA 0.885 45.908 45.100 -0.128 0.000 0.804 76 G HN 0.770 nan 8.290 nan 0.000 0.534 77 A N 0.548 123.190 122.820 -0.297 0.000 1.877 77 A HA 0.074 4.407 4.320 0.021 0.000 0.216 77 A C 2.369 179.416 177.584 -0.895 0.000 1.186 77 A CA 1.425 53.149 52.037 -0.522 0.000 0.620 77 A CB -0.525 18.163 19.000 -0.519 0.000 0.822 77 A HN 0.272 nan 8.150 nan 0.000 0.443 78 L N 0.857 121.653 121.223 -0.711 0.000 2.042 78 L HA -0.208 4.145 4.340 0.021 0.000 0.210 78 L C 3.027 179.749 176.870 -0.246 0.000 1.076 78 L CA 2.499 57.011 54.840 -0.548 0.000 0.749 78 L CB -0.698 41.234 42.059 -0.212 0.000 0.893 78 L HN 0.595 nan 8.230 nan 0.000 0.432 79 S N -1.270 114.331 115.700 -0.164 0.000 2.387 79 S HA -0.071 4.412 4.470 0.021 0.000 0.226 79 S C 2.139 176.703 174.600 -0.060 0.000 1.026 79 S CA 0.615 58.786 58.200 -0.050 0.000 0.972 79 S CB -0.746 62.438 63.200 -0.026 0.000 0.814 79 S HN 0.322 nan 8.310 nan 0.000 0.477 80 A N 1.389 124.131 122.820 -0.129 0.000 1.978 80 A HA 0.061 4.394 4.320 0.021 0.000 0.220 80 A C 1.823 179.423 177.584 0.026 0.000 1.170 80 A CA 1.210 53.188 52.037 -0.098 0.000 0.636 80 A CB -1.051 17.897 19.000 -0.087 0.000 0.810 80 A HN 0.473 nan 8.150 nan 0.000 0.448 81 F N 0.578 120.501 119.950 -0.044 0.000 2.192 81 F HA -0.175 4.369 4.527 0.030 0.000 0.301 81 F C 2.156 177.944 175.800 -0.020 0.000 1.079 81 F CA 1.169 59.147 58.000 -0.037 0.000 1.303 81 F CB -0.867 38.122 39.000 -0.019 0.000 1.024 81 F HN 0.332 nan 8.300 nan 0.000 0.494 82 D N -0.015 120.512 120.400 0.212 0.000 2.117 82 D HA -0.124 4.529 4.640 0.021 0.000 0.197 82 D C 2.249 178.595 176.300 0.077 0.000 0.987 82 D CA 1.314 55.486 54.000 0.287 0.000 0.829 82 D CB -0.111 40.869 40.800 0.300 0.000 0.961 82 D HN 0.191 nan 8.370 nan 0.000 0.460 83 A N 0.547 123.158 122.820 -0.348 0.000 1.929 83 A HA -0.082 4.251 4.320 0.021 0.000 0.216 83 A C 2.240 179.615 177.584 -0.348 0.000 1.176 83 A CA 0.667 52.230 52.037 -0.791 0.000 0.628 83 A CB -0.382 17.982 19.000 -1.059 0.000 0.816 83 A HN 0.238 nan 8.150 nan 0.000 0.444 84 I N 0.156 120.622 120.570 -0.173 0.000 2.252 84 I HA -0.152 4.031 4.170 0.021 0.000 0.245 84 I C 2.679 178.655 176.117 -0.236 0.000 1.102 84 I CA 1.387 62.623 61.300 -0.107 0.000 1.385 84 I CB -1.953 36.069 38.000 0.036 0.000 1.064 84 I HN 0.337 nan 8.210 nan 0.000 0.414 85 G N 0.788 109.382 108.800 -0.342 0.000 2.442 85 G HA2 -0.222 3.751 3.960 0.021 0.000 0.219 85 G HA3 -0.222 3.751 3.960 0.021 0.000 0.219 85 G C 1.753 175.831 174.900 -1.369 0.000 1.141 85 G CA 0.948 45.634 45.100 -0.691 0.000 0.763 85 G HN 0.479 nan 8.290 nan 0.000 0.554 86 G N 0.984 108.854 108.800 -1.550 0.000 2.418 86 G HA2 0.058 4.030 3.960 0.021 0.000 0.217 86 G HA3 0.058 4.030 3.960 0.021 0.000 0.217 86 G C 2.036 176.644 174.900 -0.487 0.000 1.158 86 G CA 1.482 45.689 45.100 -1.488 0.000 0.771 86 G HN 0.651 nan 8.290 nan 0.000 0.545 87 A N -0.227 122.437 122.820 -0.260 0.000 1.930 87 A HA 0.008 4.341 4.320 0.021 0.000 0.217 87 A C 2.185 179.708 177.584 -0.101 0.000 1.175 87 A CA 1.581 53.565 52.037 -0.089 0.000 0.627 87 A CB -0.628 18.353 19.000 -0.031 0.000 0.815 87 A HN 0.425 nan 8.150 nan 0.000 0.443 88 Y N 0.601 120.752 120.300 -0.248 0.000 2.145 88 Y HA -0.144 4.426 4.550 0.033 0.000 0.286 88 Y C 2.693 178.499 175.900 -0.156 0.000 1.145 88 Y CA 1.433 59.419 58.100 -0.190 0.000 1.148 88 Y CB -0.472 37.860 38.460 -0.214 0.000 0.981 88 Y HN 0.307 nan 8.280 nan 0.000 0.507 89 A N -0.278 122.556 122.820 0.023 0.000 2.019 89 A HA -0.130 4.203 4.320 0.021 0.000 0.219 89 A C 1.718 179.311 177.584 0.015 0.000 1.164 89 A CA 1.810 53.900 52.037 0.089 0.000 0.644 89 A CB -0.361 18.758 19.000 0.199 0.000 0.805 89 A HN 0.523 nan 8.150 nan 0.000 0.449 90 E N 0.209 120.383 120.200 -0.044 0.000 2.501 90 E HA 0.052 4.415 4.350 0.021 0.000 0.200 90 E C -0.611 175.962 176.600 -0.045 0.000 1.016 90 E CA -0.273 56.107 56.400 -0.033 0.000 0.921 90 E CB -0.199 29.485 29.700 -0.027 0.000 1.034 90 E HN 0.603 nan 8.360 nan 0.000 0.468 91 N N 0.872 119.505 118.700 -0.111 0.000 2.727 91 N HA -0.205 4.548 4.740 0.021 0.000 0.251 91 N C -0.711 174.743 175.510 -0.093 0.000 1.040 91 N CA 0.643 53.606 53.050 -0.146 0.000 0.712 91 N CB -1.519 36.896 38.487 -0.119 0.000 0.912 91 N HN 0.221 nan 8.380 nan 0.000 0.545 92 L N 0.260 121.438 121.223 -0.074 0.000 2.356 92 L HA 0.425 4.778 4.340 0.021 0.000 0.277 92 L C -2.090 174.763 176.870 -0.029 0.000 0.996 92 L CA -1.819 53.008 54.840 -0.021 0.000 0.822 92 L CB 2.108 44.193 42.059 0.042 0.000 1.256 92 L HN -0.225 nan 8.230 nan 0.000 0.413 93 P HA 0.077 nan 4.420 nan 0.000 0.249 93 P C -0.555 176.757 177.300 0.019 0.000 1.737 93 P CA -0.030 63.057 63.100 -0.023 0.000 1.128 93 P CB 0.063 31.744 31.700 -0.032 0.000 1.942 94 V N 4.438 124.369 119.914 0.027 0.000 2.432 94 V HA 0.240 4.373 4.120 0.021 0.000 0.275 94 V C 0.738 176.858 176.094 0.043 0.000 1.043 94 V CA -0.418 61.915 62.300 0.055 0.000 0.925 94 V CB 1.121 32.979 31.823 0.058 0.000 0.985 94 V HN 0.279 nan 8.190 nan 0.000 0.466 95 I N 5.968 126.566 120.570 0.047 0.000 2.307 95 I HA 0.306 4.489 4.170 0.021 0.000 0.289 95 I C -0.370 175.773 176.117 0.043 0.000 1.021 95 I CA -0.374 60.944 61.300 0.030 0.000 1.224 95 I CB 1.292 39.294 38.000 0.005 0.000 1.376 95 I HN 0.426 nan 8.210 nan 0.000 0.470 96 L N 8.924 130.183 121.223 0.060 0.000 2.264 96 L HA 0.554 4.907 4.340 0.021 0.000 0.289 96 L C -0.730 176.126 176.870 -0.024 0.000 1.044 96 L CA 0.094 54.978 54.840 0.073 0.000 0.807 96 L CB 0.742 42.911 42.059 0.184 0.000 1.192 96 L HN 0.396 nan 8.230 nan 0.000 0.425 97 I N 4.299 124.844 120.570 -0.040 0.000 2.389 97 I HA 0.415 4.598 4.170 0.021 0.000 0.288 97 I C -0.077 175.995 176.117 -0.075 0.000 0.999 97 I CA -0.071 61.158 61.300 -0.118 0.000 1.129 97 I CB 1.851 39.800 38.000 -0.085 0.000 1.288 97 I HN 0.587 nan 8.210 nan 0.000 0.444 98 S N 3.962 119.580 115.700 -0.137 0.000 2.472 98 S HA 0.766 5.249 4.470 0.021 0.000 0.303 98 S C 0.237 174.846 174.600 0.015 0.000 1.099 98 S CA -0.598 57.590 58.200 -0.019 0.000 1.077 98 S CB 1.116 64.344 63.200 0.046 0.000 1.031 98 S HN 0.792 nan 8.310 nan 0.000 0.487 99 G N 2.044 110.898 108.800 0.089 0.000 2.664 99 G HA2 0.567 4.540 3.960 0.021 0.000 0.242 99 G HA3 0.567 4.540 3.960 0.021 0.000 0.242 99 G C -0.160 174.787 174.900 0.079 0.000 1.225 99 G CA 0.130 45.301 45.100 0.119 0.000 0.849 99 G HN 1.166 nan 8.290 nan 0.000 0.581 100 A N 1.423 124.215 122.820 -0.046 0.000 2.593 100 A HA 0.880 5.212 4.320 0.021 0.000 0.290 100 A C -2.929 174.381 177.584 -0.456 0.000 1.126 100 A CA -1.341 50.466 52.037 -0.384 0.000 0.695 100 A CB 1.238 20.137 19.000 -0.169 0.000 1.290 100 A HN 0.507 nan 8.150 nan 0.000 0.414 101 P HA 0.015 nan 4.420 nan 0.000 0.268 101 P C -0.285 176.953 177.300 -0.103 0.000 1.208 101 P CA -0.250 62.557 63.100 -0.489 0.000 0.777 101 P CB 0.324 31.479 31.700 -0.908 0.000 0.875 102 N N 2.983 121.695 118.700 0.021 0.000 2.225 102 N HA -0.132 4.621 4.740 0.021 0.000 0.257 102 N C 1.033 176.591 175.510 0.079 0.000 1.252 102 N CA 0.288 53.374 53.050 0.060 0.000 0.833 102 N CB 0.284 38.807 38.487 0.059 0.000 1.068 102 N HN 0.375 nan 8.380 nan 0.000 0.468 103 N N 3.597 122.381 118.700 0.140 0.000 2.520 103 N HA -0.122 4.631 4.740 0.021 0.000 0.185 103 N C 0.419 176.039 175.510 0.184 0.000 1.068 103 N CA 0.831 54.017 53.050 0.227 0.000 0.911 103 N CB -0.289 38.293 38.487 0.159 0.000 0.961 103 N HN 0.468 nan 8.380 nan 0.000 0.446 104 N N 0.709 119.476 118.700 0.112 0.000 2.459 104 N HA -0.071 4.682 4.740 0.021 0.000 0.181 104 N C 0.089 175.646 175.510 0.078 0.000 1.046 104 N CA 0.690 53.794 53.050 0.090 0.000 0.904 104 N CB 0.006 38.547 38.487 0.090 0.000 0.964 104 N HN 0.377 nan 8.380 nan 0.000 0.444 105 D N -0.178 120.254 120.400 0.053 0.000 2.349 105 D HA -0.008 4.645 4.640 0.021 0.000 0.215 105 D C 0.392 176.629 176.300 -0.105 0.000 1.016 105 D CA 0.346 54.352 54.000 0.009 0.000 0.870 105 D CB 0.145 40.939 40.800 -0.010 0.000 0.917 105 D HN 0.334 nan 8.370 nan 0.000 0.524 106 H N 0.552 119.605 119.070 -0.029 0.000 2.629 106 H HA 0.265 4.831 4.556 0.018 0.000 0.357 106 H C 1.033 176.314 175.328 -0.078 0.000 1.121 106 H CA 0.158 56.188 56.048 -0.031 0.000 1.406 106 H CB 1.053 30.725 29.762 -0.151 0.000 1.456 106 H HN -0.039 nan 8.280 nan 0.000 0.579 107 A N 1.840 124.686 122.820 0.043 0.000 2.596 107 A HA -0.215 4.118 4.320 0.021 0.000 0.300 107 A C 1.253 178.786 177.584 -0.085 0.000 1.495 107 A CA 1.195 53.218 52.037 -0.024 0.000 0.769 107 A CB -1.764 17.225 19.000 -0.019 0.000 1.047 107 A HN 0.866 nan 8.150 nan 0.000 0.436 108 A N -1.192 121.524 122.820 -0.174 0.000 2.498 108 A HA 0.582 4.915 4.320 0.021 0.000 0.238 108 A C 2.076 179.453 177.584 -0.345 0.000 1.225 108 A CA 1.230 53.055 52.037 -0.353 0.000 0.978 108 A CB -0.240 18.344 19.000 -0.694 0.000 1.142 108 A HN 2.607 nan 8.150 nan 0.000 0.552 109 G N 0.254 108.953 108.800 -0.168 0.000 2.225 109 G HA2 -0.252 3.721 3.960 0.021 0.000 0.264 109 G HA3 -0.252 3.721 3.960 0.021 0.000 0.264 109 G C -0.211 174.761 174.900 0.119 0.000 1.060 109 G CA 0.512 45.597 45.100 -0.025 0.000 0.833 109 G HN 0.829 nan 8.290 nan 0.000 0.498 110 H N -1.172 117.951 119.070 0.089 0.000 2.467 110 H HA 0.479 5.048 4.556 0.022 0.000 0.326 110 H C 0.169 175.609 175.328 0.185 0.000 1.094 110 H CA -1.195 54.922 56.048 0.115 0.000 1.253 110 H CB 1.933 31.759 29.762 0.107 0.000 1.439 110 H HN 0.114 nan 8.280 nan 0.000 0.479 111 V N 5.655 125.734 119.914 0.275 0.000 2.498 111 V HA 0.155 4.288 4.120 0.021 0.000 0.279 111 V C 0.138 176.388 176.094 0.259 0.000 1.048 111 V CA -0.313 62.139 62.300 0.252 0.000 0.967 111 V CB 0.778 32.695 31.823 0.156 0.000 0.988 111 V HN 0.514 nan 8.190 nan 0.000 0.473 112 L N 4.546 125.963 121.223 0.323 0.000 2.354 112 L HA 0.559 4.912 4.340 0.021 0.000 0.269 112 L C 0.268 177.267 176.870 0.216 0.000 1.005 112 L CA -1.015 53.955 54.840 0.216 0.000 0.819 112 L CB 1.819 43.898 42.059 0.033 0.000 1.311 112 L HN 0.792 nan 8.230 nan 0.000 0.423 113 H N 1.488 120.624 119.070 0.108 0.000 2.998 113 H HA -0.057 4.513 4.556 0.024 0.000 0.353 113 H C 0.007 175.463 175.328 0.214 0.000 1.099 113 H CA 0.480 56.556 56.048 0.047 0.000 1.393 113 H CB 0.327 29.978 29.762 -0.185 0.000 1.343 113 H HN 0.753 nan 8.280 nan 0.000 0.609 114 H N -1.571 117.624 119.070 0.208 0.000 3.631 114 H HA -0.187 4.381 4.556 0.020 0.000 0.202 114 H C 0.479 175.950 175.328 0.238 0.000 1.029 114 H CA 1.002 57.169 56.048 0.198 0.000 1.208 114 H CB -1.768 28.131 29.762 0.229 0.000 1.124 114 H HN 0.923 nan 8.280 nan 0.000 0.329 115 A N 0.073 123.130 122.820 0.395 0.000 2.352 115 A HA 0.672 5.005 4.320 0.021 0.000 0.299 115 A C 1.554 179.304 177.584 0.278 0.000 1.160 115 A CA -0.119 52.202 52.037 0.473 0.000 0.933 115 A CB 0.472 19.896 19.000 0.708 0.000 1.387 115 A HN 0.108 nan 8.150 nan 0.000 0.487 116 L N -0.268 121.059 121.223 0.174 0.000 2.376 116 L HA 0.156 4.509 4.340 0.021 0.000 0.219 116 L C 1.752 178.643 176.870 0.034 0.000 1.133 116 L CA 1.211 56.047 54.840 -0.008 0.000 0.816 116 L CB -0.297 41.623 42.059 -0.231 0.000 0.933 116 L HN 1.187 nan 8.230 nan 0.000 0.449 117 G N -0.346 108.510 108.800 0.094 0.000 2.179 117 G HA2 -0.227 3.745 3.960 0.021 0.000 0.220 117 G HA3 -0.227 3.745 3.960 0.021 0.000 0.220 117 G C 0.305 175.230 174.900 0.041 0.000 0.990 117 G CA -0.081 45.067 45.100 0.080 0.000 0.646 117 G HN 0.329 nan 8.290 nan 0.000 0.517 118 K N -0.124 120.275 120.400 -0.002 0.000 2.399 118 K HA 0.630 4.963 4.320 0.021 0.000 0.247 118 K C 1.475 178.016 176.600 -0.099 0.000 1.036 118 K CA 0.100 56.361 56.287 -0.044 0.000 0.977 118 K CB 0.432 32.888 32.500 -0.074 0.000 1.272 118 K HN 0.218 nan 8.250 nan 0.000 0.501 119 T N -2.762 111.704 114.554 -0.147 0.000 3.176 119 T HA 0.100 4.462 4.350 0.021 0.000 0.263 119 T C -0.373 174.024 174.700 -0.504 0.000 1.021 119 T CA -0.376 61.598 62.100 -0.210 0.000 0.905 119 T CB -0.227 68.609 68.868 -0.054 0.000 1.057 119 T HN 0.396 nan 8.240 nan 0.000 0.558 120 D N 0.300 120.359 120.400 -0.568 0.000 2.256 120 D HA 0.362 5.015 4.640 0.021 0.000 0.246 120 D C -0.889 175.067 176.300 -0.572 0.000 1.042 120 D CA -1.040 52.695 54.000 -0.441 0.000 0.841 120 D CB 1.142 41.884 40.800 -0.097 0.000 1.223 120 D HN 0.199 nan 8.370 nan 0.000 0.470 121 Y N 1.248 121.672 120.300 0.207 0.000 2.716 121 Y HA 0.209 4.772 4.550 0.022 0.000 0.260 121 Y C 1.021 177.033 175.900 0.186 0.000 1.141 121 Y CA -0.347 57.863 58.100 0.185 0.000 1.168 121 Y CB 0.020 38.441 38.460 -0.066 0.000 1.189 121 Y HN 0.590 nan 8.280 nan 0.000 0.549 122 H N -1.095 118.103 119.070 0.215 0.000 2.562 122 H HA -0.039 4.513 4.556 -0.005 0.000 0.267 122 H C 1.861 177.265 175.328 0.126 0.000 0.959 122 H CA 0.877 57.038 56.048 0.188 0.000 1.204 122 H CB 0.197 30.055 29.762 0.161 0.000 1.430 122 H HN 0.446 nan 8.280 nan 0.000 0.545 123 Y N -0.532 119.910 120.300 0.236 0.000 2.224 123 Y HA -0.191 4.361 4.550 0.003 0.000 0.289 123 Y C 2.377 178.335 175.900 0.096 0.000 1.146 123 Y CA 1.323 59.511 58.100 0.147 0.000 1.182 123 Y CB -0.732 37.793 38.460 0.109 0.000 0.983 123 Y HN 0.243 nan 8.280 nan 0.000 0.524 124 Q N 0.530 120.035 119.800 -0.491 0.000 2.050 124 Q HA -0.199 4.154 4.340 0.021 0.000 0.202 124 Q C 2.245 178.167 176.000 -0.130 0.000 0.980 124 Q CA 1.876 57.545 55.803 -0.223 0.000 0.840 124 Q CB -0.269 28.213 28.738 -0.425 0.000 0.898 124 Q HN 0.576 nan 8.270 nan 0.000 0.424 125 L N 1.338 122.461 121.223 -0.167 0.000 1.990 125 L HA -0.232 4.121 4.340 0.021 0.000 0.213 125 L C 1.862 178.570 176.870 -0.270 0.000 1.072 125 L CA 2.194 56.872 54.840 -0.271 0.000 0.755 125 L CB -0.583 41.334 42.059 -0.237 0.000 0.889 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 E N -0.945 119.177 120.200 -0.130 0.000 2.097 126 E HA -0.290 4.073 4.350 0.021 0.000 0.196 126 E C 2.155 178.691 176.600 -0.107 0.000 1.000 126 E CA 1.957 58.336 56.400 -0.035 0.000 0.804 126 E CB -0.307 29.461 29.700 0.112 0.000 0.740 126 E HN 0.569 nan 8.360 nan 0.000 0.454 127 M N 0.348 119.889 119.600 -0.099 0.000 2.086 127 M HA -0.146 4.347 4.480 0.021 0.000 0.261 127 M C 2.536 178.513 176.300 -0.539 0.000 1.067 127 M CA 1.461 56.657 55.300 -0.174 0.000 1.116 127 M CB -0.262 32.376 32.600 0.063 0.000 1.348 127 M HN 0.136 nan 8.290 nan 0.000 0.407 128 A N 0.526 122.862 122.820 -0.805 0.000 1.978 128 A HA -0.191 4.141 4.320 0.021 0.000 0.220 128 A C 2.068 179.310 177.584 -0.570 0.000 1.170 128 A CA 1.730 53.132 52.037 -1.058 0.000 0.636 128 A CB -0.612 17.568 19.000 -1.365 0.000 0.810 128 A HN 0.452 nan 8.150 nan 0.000 0.448 129 K N -0.093 120.082 120.400 -0.375 0.000 2.209 129 K HA -0.100 4.233 4.320 0.021 0.000 0.204 129 K C 1.309 177.780 176.600 -0.214 0.000 1.048 129 K CA 1.139 57.297 56.287 -0.214 0.000 0.940 129 K CB -0.193 32.233 32.500 -0.123 0.000 0.729 129 K HN 0.489 nan 8.250 nan 0.000 0.451 130 N N 1.131 119.674 118.700 -0.260 0.000 2.459 130 N HA -0.074 4.679 4.740 0.021 0.000 0.181 130 N C 1.434 176.751 175.510 -0.320 0.000 1.046 130 N CA 1.052 53.961 53.050 -0.236 0.000 0.904 130 N CB 0.260 38.632 38.487 -0.192 0.000 0.964 130 N HN 0.395 nan 8.380 nan 0.000 0.444 131 I N -2.474 117.870 120.570 -0.377 0.000 3.966 131 I HA 0.262 4.445 4.170 0.021 0.000 0.324 131 I C -0.308 175.622 176.117 -0.311 0.000 1.517 131 I CA -0.438 60.600 61.300 -0.437 0.000 1.117 131 I CB 0.505 38.291 38.000 -0.356 0.000 1.190 131 I HN -0.233 nan 8.210 nan 0.000 0.466 132 T N -2.825 111.619 114.554 -0.184 0.000 2.887 132 T HA 0.748 5.111 4.350 0.021 0.000 0.292 132 T C 0.582 175.376 174.700 0.158 0.000 1.087 132 T CA -0.087 62.049 62.100 0.061 0.000 1.009 132 T CB 2.410 71.284 68.868 0.010 0.000 1.203 132 T HN 0.016 nan 8.240 nan 0.000 0.518 133 A N 0.081 123.010 122.820 0.181 0.000 2.195 133 A HA 0.773 5.106 4.320 0.021 0.000 0.210 133 A C 1.020 178.636 177.584 0.055 0.000 1.165 133 A CA 0.486 52.599 52.037 0.127 0.000 0.806 133 A CB -0.534 18.489 19.000 0.038 0.000 0.847 133 A HN 1.647 nan 8.150 nan 0.000 0.482 134 A N -1.438 121.410 122.820 0.047 0.000 2.577 134 A HA 0.704 5.037 4.320 0.021 0.000 0.297 134 A C -0.858 176.783 177.584 0.095 0.000 1.060 134 A CA 0.184 52.259 52.037 0.064 0.000 0.697 134 A CB 0.459 19.446 19.000 -0.022 0.000 1.281 134 A HN 1.636 nan 8.150 nan 0.000 0.402 135 A N 1.709 124.606 122.820 0.129 0.000 2.465 135 A HA 0.777 5.110 4.320 0.021 0.000 0.292 135 A C -1.289 176.402 177.584 0.178 0.000 1.041 135 A CA -0.374 51.784 52.037 0.202 0.000 0.718 135 A CB 1.295 20.361 19.000 0.110 0.000 1.266 135 A HN 0.645 nan 8.150 nan 0.000 0.403 136 E N 0.728 121.031 120.200 0.171 0.000 2.292 136 E HA 0.644 5.007 4.350 0.021 0.000 0.272 136 E C -0.767 175.807 176.600 -0.042 0.000 0.881 136 E CA -0.554 55.873 56.400 0.045 0.000 0.754 136 E CB 2.399 32.109 29.700 0.017 0.000 1.201 136 E HN 0.912 nan 8.360 nan 0.000 0.425 137 A N 3.511 126.243 122.820 -0.147 0.000 2.304 137 A HA 0.690 5.023 4.320 0.021 0.000 0.323 137 A C -0.248 176.966 177.584 -0.617 0.000 1.195 137 A CA -0.619 51.197 52.037 -0.368 0.000 0.826 137 A CB 0.352 19.099 19.000 -0.421 0.000 1.184 137 A HN 0.553 nan 8.150 nan 0.000 0.496 138 I N 2.816 123.057 120.570 -0.547 0.000 2.328 138 I HA 0.255 4.438 4.170 0.021 0.000 0.287 138 I C -0.489 175.379 176.117 -0.415 0.000 1.012 138 I CA -0.153 60.889 61.300 -0.431 0.000 1.195 138 I CB 0.968 38.832 38.000 -0.227 0.000 1.350 138 I HN 0.807 nan 8.210 nan 0.000 0.464 139 Y N 3.032 123.284 120.300 -0.079 0.000 2.507 139 Y HA 0.112 4.671 4.550 0.014 0.000 0.263 139 Y C 1.388 177.252 175.900 -0.060 0.000 1.093 139 Y CA -0.326 57.717 58.100 -0.094 0.000 1.285 139 Y CB 0.243 38.596 38.460 -0.179 0.000 1.115 139 Y HN 0.512 nan 8.280 nan 0.000 0.533 140 T N -3.652 110.936 114.554 0.057 0.000 2.906 140 T HA 0.369 4.731 4.350 0.021 0.000 0.295 140 T C -2.439 172.249 174.700 -0.019 0.000 1.061 140 T CA -2.411 59.705 62.100 0.026 0.000 1.000 140 T CB 2.666 71.549 68.868 0.026 0.000 1.103 140 T HN -0.347 nan 8.240 nan 0.000 0.486 141 P HA 0.001 nan 4.420 nan 0.000 0.217 141 P C 1.073 178.332 177.300 -0.068 0.000 1.150 141 P CA 0.952 64.028 63.100 -0.040 0.000 0.832 141 P CB 0.082 31.771 31.700 -0.017 0.000 0.787 142 E N -0.004 120.165 120.200 -0.051 0.000 2.209 142 E HA -0.180 4.183 4.350 0.021 0.000 0.196 142 E C 1.774 178.320 176.600 -0.089 0.000 0.993 142 E CA 1.079 57.442 56.400 -0.062 0.000 0.819 142 E CB -0.689 28.989 29.700 -0.037 0.000 0.745 142 E HN 0.460 nan 8.360 nan 0.000 0.477 143 E N -0.122 120.026 120.200 -0.087 0.000 2.371 143 E HA 0.027 4.390 4.350 0.021 0.000 0.194 143 E C 1.919 178.429 176.600 -0.149 0.000 1.012 143 E CA 0.452 56.791 56.400 -0.102 0.000 0.860 143 E CB 0.040 29.689 29.700 -0.085 0.000 0.811 143 E HN 0.267 nan 8.360 nan 0.000 0.502 144 A N 2.291 125.003 122.820 -0.180 0.000 1.865 144 A HA -0.130 4.203 4.320 0.021 0.000 0.217 144 A C -0.309 177.063 177.584 -0.354 0.000 1.191 144 A CA 1.267 53.164 52.037 -0.233 0.000 0.623 144 A CB -1.434 17.433 19.000 -0.220 0.000 0.826 144 A HN 0.123 nan 8.150 nan 0.000 0.444 145 P HA -0.145 nan 4.420 nan 0.000 0.215 145 P C 1.810 178.948 177.300 -0.270 0.000 1.157 145 P CA 2.114 64.746 63.100 -0.780 0.000 0.868 145 P CB -0.168 31.131 31.700 -0.668 0.000 0.788 146 A N -0.288 122.435 122.820 -0.161 0.000 1.902 146 A HA -0.233 4.100 4.320 0.021 0.000 0.217 146 A C 2.117 179.689 177.584 -0.021 0.000 1.181 146 A CA 1.979 53.979 52.037 -0.062 0.000 0.623 146 A CB -1.125 17.837 19.000 -0.064 0.000 0.818 146 A HN 0.133 nan 8.150 nan 0.000 0.443 147 K N -0.543 119.822 120.400 -0.058 0.000 2.097 147 K HA 0.048 4.380 4.320 0.021 0.000 0.205 147 K C 1.780 178.388 176.600 0.013 0.000 1.050 147 K CA 1.275 57.553 56.287 -0.015 0.000 0.938 147 K CB -0.297 32.160 32.500 -0.071 0.000 0.718 147 K HN 0.520 nan 8.250 nan 0.000 0.442 148 I N 1.492 122.047 120.570 -0.025 0.000 2.179 148 I HA -0.303 3.880 4.170 0.021 0.000 0.242 148 I C 1.593 177.743 176.117 0.056 0.000 1.088 148 I CA 1.290 62.603 61.300 0.022 0.000 1.357 148 I CB -0.267 37.784 38.000 0.085 0.000 1.051 148 I HN 0.155 nan 8.210 nan 0.000 0.409 149 D N -0.442 120.013 120.400 0.092 0.000 2.117 149 D HA -0.241 4.411 4.640 0.021 0.000 0.197 149 D C 1.979 178.298 176.300 0.032 0.000 0.987 149 D CA 1.486 55.527 54.000 0.069 0.000 0.829 149 D CB -0.452 40.403 40.800 0.091 0.000 0.961 149 D HN 0.455 nan 8.370 nan 0.000 0.460 150 H N 0.652 119.708 119.070 -0.023 0.000 2.321 150 H HA -0.085 4.482 4.556 0.018 0.000 0.300 150 H C 1.959 177.268 175.328 -0.032 0.000 1.087 150 H CA 2.341 58.373 56.048 -0.028 0.000 1.319 150 H CB -0.154 29.592 29.762 -0.027 0.000 1.379 150 H HN 0.058 nan 8.280 nan 0.000 0.501 151 V N -1.125 118.688 119.914 -0.169 0.000 2.548 151 V HA -0.086 4.047 4.120 0.021 0.000 0.249 151 V C 2.345 178.333 176.094 -0.177 0.000 1.055 151 V CA 1.726 63.904 62.300 -0.204 0.000 1.065 151 V CB -0.679 31.111 31.823 -0.054 0.000 0.681 151 V HN 0.449 nan 8.190 nan 0.000 0.462 152 I N -0.054 120.436 120.570 -0.133 0.000 2.286 152 I HA -0.132 4.051 4.170 0.021 0.000 0.245 152 I C 2.829 178.830 176.117 -0.194 0.000 1.104 152 I CA 1.621 62.836 61.300 -0.142 0.000 1.397 152 I CB -0.390 37.539 38.000 -0.118 0.000 1.072 152 I HN 0.241 nan 8.210 nan 0.000 0.417 153 K N 0.297 120.582 120.400 -0.191 0.000 2.057 153 K HA -0.144 4.189 4.320 0.021 0.000 0.207 153 K C 2.107 178.589 176.600 -0.197 0.000 1.049 153 K CA 1.840 58.011 56.287 -0.194 0.000 0.931 153 K CB -0.260 32.161 32.500 -0.132 0.000 0.714 153 K HN 0.304 nan 8.250 nan 0.000 0.440 154 T N 1.015 115.419 114.554 -0.249 0.000 2.777 154 T HA -0.129 4.234 4.350 0.021 0.000 0.266 154 T C 1.966 176.566 174.700 -0.166 0.000 1.040 154 T CA 1.323 63.287 62.100 -0.227 0.000 1.141 154 T CB -0.219 68.455 68.868 -0.324 0.000 0.868 154 T HN 0.319 nan 8.240 nan 0.000 0.444 155 A N 1.356 124.080 122.820 -0.159 0.000 1.883 155 A HA -0.022 4.311 4.320 0.021 0.000 0.217 155 A C 2.302 179.810 177.584 -0.126 0.000 1.186 155 A CA 1.308 53.270 52.037 -0.124 0.000 0.624 155 A CB -0.876 18.064 19.000 -0.099 0.000 0.822 155 A HN 0.480 nan 8.150 nan 0.000 0.444 156 L N -1.306 119.824 121.223 -0.156 0.000 2.093 156 L HA -0.138 4.215 4.340 0.021 0.000 0.208 156 L C 2.803 179.607 176.870 -0.110 0.000 1.085 156 L CA 1.668 56.416 54.840 -0.152 0.000 0.755 156 L CB -0.468 41.418 42.059 -0.289 0.000 0.904 156 L HN 0.484 nan 8.230 nan 0.000 0.435 157 R N 0.418 120.848 120.500 -0.116 0.000 2.062 157 R HA -0.120 4.233 4.340 0.021 0.000 0.229 157 R C 1.954 178.191 176.300 -0.105 0.000 1.128 157 R CA 1.352 57.398 56.100 -0.090 0.000 0.960 157 R CB 0.055 30.308 30.300 -0.079 0.000 0.855 157 R HN 0.360 nan 8.270 nan 0.000 0.432 158 E N 0.698 120.828 120.200 -0.116 0.000 2.385 158 E HA -0.024 4.339 4.350 0.021 0.000 0.194 158 E C -0.203 176.304 176.600 -0.155 0.000 1.013 158 E CA 0.065 56.386 56.400 -0.132 0.000 0.866 158 E CB 0.379 30.000 29.700 -0.131 0.000 0.832 158 E HN 0.160 nan 8.360 nan 0.000 0.500 159 K N 1.264 121.581 120.400 -0.138 0.000 3.244 159 K HA -0.124 4.209 4.320 0.021 0.000 0.270 159 K C -0.395 176.088 176.600 -0.195 0.000 1.016 159 K CA 0.760 56.966 56.287 -0.136 0.000 0.754 159 K CB -1.182 31.244 32.500 -0.124 0.000 1.326 159 K HN 0.098 nan 8.250 nan 0.000 0.465 160 K N -0.421 119.858 120.400 -0.202 0.000 2.512 160 K HA 0.508 4.841 4.320 0.021 0.000 0.263 160 K C -2.565 173.962 176.600 -0.123 0.000 0.966 160 K CA -1.920 54.201 56.287 -0.276 0.000 0.851 160 K CB 2.355 34.609 32.500 -0.409 0.000 1.395 160 K HN -0.129 nan 8.250 nan 0.000 0.440 161 P HA 0.235 nan 4.420 nan 0.000 0.276 161 P C -0.352 176.971 177.300 0.038 0.000 1.252 161 P CA -0.433 62.672 63.100 0.009 0.000 0.802 161 P CB 0.871 32.591 31.700 0.034 0.000 1.035 162 V N -1.792 118.147 119.914 0.042 0.000 3.160 162 V HA 0.645 4.778 4.120 0.021 0.000 0.310 162 V C -1.455 174.716 176.094 0.130 0.000 1.181 162 V CA -1.113 61.224 62.300 0.061 0.000 1.047 162 V CB 2.011 33.835 31.823 0.002 0.000 1.068 162 V HN 0.586 nan 8.190 nan 0.000 0.441 163 Y N 0.914 121.211 120.300 -0.006 0.000 2.442 163 Y HA 0.841 5.415 4.550 0.040 0.000 0.344 163 Y C -1.420 174.483 175.900 0.005 0.000 0.976 163 Y CA -0.927 57.182 58.100 0.016 0.000 1.040 163 Y CB 1.905 40.373 38.460 0.014 0.000 1.228 163 Y HN 0.828 nan 8.280 nan 0.000 0.451 164 L N 6.036 126.911 121.223 -0.580 0.000 2.401 164 L HA 0.517 4.870 4.340 0.021 0.000 0.266 164 L C -1.294 175.094 176.870 -0.803 0.000 0.991 164 L CA -0.848 53.670 54.840 -0.536 0.000 0.818 164 L CB 2.433 44.338 42.059 -0.257 0.000 1.321 164 L HN 0.763 nan 8.230 nan 0.000 0.413 165 E N 3.403 123.268 120.200 -0.558 0.000 2.266 165 E HA 0.708 5.070 4.350 0.021 0.000 0.268 165 E C -1.398 175.086 176.600 -0.193 0.000 0.879 165 E CA -0.790 55.420 56.400 -0.316 0.000 0.762 165 E CB 2.786 32.421 29.700 -0.107 0.000 1.199 165 E HN 0.434 nan 8.360 nan 0.000 0.422 166 I N 2.008 122.511 120.570 -0.112 0.000 2.447 166 I HA 0.402 4.585 4.170 0.021 0.000 0.287 166 I C -0.082 176.026 176.117 -0.014 0.000 1.023 166 I CA -1.114 60.139 61.300 -0.078 0.000 1.083 166 I CB 1.953 39.917 38.000 -0.060 0.000 1.245 166 I HN 0.785 nan 8.210 nan 0.000 0.434 167 A N 4.349 127.180 122.820 0.018 0.000 2.567 167 A HA -0.002 4.331 4.320 0.021 0.000 0.240 167 A C 1.447 179.071 177.584 0.066 0.000 1.053 167 A CA 0.026 52.108 52.037 0.076 0.000 0.755 167 A CB -0.015 19.069 19.000 0.140 0.000 0.978 167 A HN 1.125 nan 8.150 nan 0.000 0.507 168 C N 1.873 121.229 119.300 0.093 0.000 2.419 168 C HA -0.080 4.393 4.460 0.021 0.000 0.283 168 C C 1.666 176.702 174.990 0.076 0.000 1.373 168 C CA 0.820 59.905 59.018 0.112 0.000 1.781 168 C CB -1.349 26.507 27.740 0.192 0.000 1.886 168 C HN 0.898 nan 8.230 nan 0.000 0.520 169 N N 2.274 121.016 118.700 0.069 0.000 2.336 169 N HA 0.035 4.787 4.740 0.021 0.000 0.189 169 N C 1.113 176.649 175.510 0.042 0.000 1.113 169 N CA 0.798 53.879 53.050 0.051 0.000 0.858 169 N CB -0.680 37.837 38.487 0.051 0.000 0.970 169 N HN 0.852 nan 8.380 nan 0.000 0.471 170 I N -4.635 115.959 120.570 0.041 0.000 4.082 170 I HA 0.475 4.658 4.170 0.021 0.000 0.337 170 I C 1.631 177.761 176.117 0.022 0.000 1.352 170 I CA -0.357 60.960 61.300 0.028 0.000 1.097 170 I CB 0.241 38.255 38.000 0.024 0.000 1.048 170 I HN -0.058 nan 8.210 nan 0.000 0.393 171 A N 1.164 124.000 122.820 0.027 0.000 2.024 171 A HA -0.083 4.250 4.320 0.021 0.000 0.220 171 A C 2.256 179.857 177.584 0.029 0.000 1.164 171 A CA 2.014 54.066 52.037 0.026 0.000 0.643 171 A CB -0.527 18.491 19.000 0.031 0.000 0.806 171 A HN 0.488 nan 8.150 nan 0.000 0.451 172 S N -0.846 114.870 115.700 0.027 0.000 2.540 172 S HA 0.320 4.803 4.470 0.021 0.000 0.218 172 S C 0.573 175.188 174.600 0.025 0.000 0.977 172 S CA -0.275 57.940 58.200 0.025 0.000 0.918 172 S CB -0.164 63.047 63.200 0.020 0.000 0.806 172 S HN 0.519 nan 8.310 nan 0.000 0.496 173 M N 2.684 122.299 119.600 0.024 0.000 2.242 173 M HA 0.277 4.770 4.480 0.021 0.000 0.344 173 M C -2.591 173.727 176.300 0.029 0.000 1.140 173 M CA -1.889 53.424 55.300 0.022 0.000 1.160 173 M CB 0.133 32.744 32.600 0.017 0.000 1.491 173 M HN -0.182 nan 8.290 nan 0.000 0.459 174 P HA 0.178 nan 4.420 nan 0.000 0.271 174 P C -1.064 176.259 177.300 0.037 0.000 1.218 174 P CA -0.518 62.609 63.100 0.045 0.000 0.780 174 P CB 0.501 32.224 31.700 0.037 0.000 0.901 175 C N -0.250 119.087 119.300 0.062 0.000 3.336 175 C HA 0.887 5.360 4.460 0.021 0.000 0.339 175 C C 0.222 175.258 174.990 0.075 0.000 1.468 175 C CA -1.098 57.933 59.018 0.022 0.000 1.287 175 C CB 0.958 28.661 27.740 -0.060 0.000 1.682 175 C HN 0.661 nan 8.230 nan 0.000 0.451 176 A N 0.579 123.416 122.820 0.028 0.000 2.455 176 A HA 0.576 4.909 4.320 0.021 0.000 0.244 176 A C 0.545 178.238 177.584 0.182 0.000 1.099 176 A CA 0.544 52.628 52.037 0.079 0.000 0.786 176 A CB -0.534 18.487 19.000 0.034 0.000 1.051 176 A HN 2.402 nan 8.150 nan 0.000 0.508 177 A N 0.915 123.813 122.820 0.131 0.000 2.295 177 A HA 0.715 5.048 4.320 0.021 0.000 0.318 177 A C -2.516 174.985 177.584 -0.138 0.000 1.134 177 A CA -1.667 50.319 52.037 -0.085 0.000 0.827 177 A CB -0.081 18.930 19.000 0.018 0.000 1.136 177 A HN 0.635 nan 8.150 nan 0.000 0.493 178 P HA 0.330 nan 4.420 nan 0.000 0.276 178 P C 0.546 177.694 177.300 -0.254 0.000 1.230 178 P CA 0.154 62.942 63.100 -0.519 0.000 0.776 178 P CB 0.934 32.078 31.700 -0.925 0.000 0.888 179 G N 3.702 112.427 108.800 -0.124 0.000 2.486 179 G HA2 0.325 4.298 3.960 0.021 0.000 0.272 179 G HA3 0.325 4.298 3.960 0.021 0.000 0.272 179 G C -2.321 172.535 174.900 -0.074 0.000 1.426 179 G CA -1.046 44.012 45.100 -0.070 0.000 1.058 179 G HN 0.340 nan 8.290 nan 0.000 0.531 180 P HA 0.242 nan 4.420 nan 0.000 0.268 180 P C 0.619 177.919 177.300 0.001 0.000 1.205 180 P CA 0.393 63.484 63.100 -0.016 0.000 0.771 180 P CB 1.091 32.791 31.700 0.000 0.000 0.858 181 A N 2.997 125.829 122.820 0.020 0.000 1.986 181 A HA -0.212 4.121 4.320 0.021 0.000 0.220 181 A C 2.117 179.808 177.584 0.179 0.000 1.171 181 A CA 2.231 54.319 52.037 0.085 0.000 0.640 181 A CB -1.611 17.455 19.000 0.109 0.000 0.811 181 A HN 0.623 nan 8.150 nan 0.000 0.451 182 S N 0.121 115.894 115.700 0.122 0.000 2.419 182 S HA 0.009 4.491 4.470 0.021 0.000 0.233 182 S C 1.970 176.662 174.600 0.154 0.000 1.016 182 S CA 1.202 59.490 58.200 0.147 0.000 0.974 182 S CB -0.666 62.568 63.200 0.057 0.000 0.786 182 S HN 0.951 nan 8.310 nan 0.000 0.492 183 A N 1.832 124.703 122.820 0.086 0.000 2.019 183 A HA 0.144 4.477 4.320 0.021 0.000 0.219 183 A C 2.197 179.797 177.584 0.027 0.000 1.164 183 A CA 1.248 53.315 52.037 0.049 0.000 0.644 183 A CB -0.737 18.275 19.000 0.021 0.000 0.805 183 A HN 0.586 nan 8.150 nan 0.000 0.449 184 L N -2.578 118.649 121.223 0.007 0.000 2.313 184 L HA 0.021 4.374 4.340 0.021 0.000 0.214 184 L C 1.654 178.337 176.870 -0.311 0.000 1.119 184 L CA 0.643 55.373 54.840 -0.183 0.000 0.809 184 L CB -0.238 41.633 42.059 -0.314 0.000 0.933 184 L HN 0.396 nan 8.230 nan 0.000 0.449 185 F N -1.175 118.763 119.950 -0.019 0.000 2.721 185 F HA 0.125 4.666 4.527 0.023 0.000 0.301 185 F C 1.065 176.860 175.800 -0.009 0.000 1.096 185 F CA -0.707 57.282 58.000 -0.018 0.000 1.308 185 F CB -0.196 38.793 39.000 -0.018 0.000 1.086 185 F HN -0.027 nan 8.300 nan 0.000 0.587 186 N N 1.913 120.694 118.700 0.135 0.000 2.411 186 N HA -0.012 4.741 4.740 0.021 0.000 0.265 186 N C -0.913 174.634 175.510 0.061 0.000 1.266 186 N CA 0.619 53.720 53.050 0.085 0.000 0.889 186 N CB 0.077 38.597 38.487 0.056 0.000 1.069 186 N HN 0.071 nan 8.380 nan 0.000 0.476 187 D N 0.616 121.060 120.400 0.073 0.000 2.581 187 D HA 0.165 4.817 4.640 0.021 0.000 0.232 187 D C -0.957 175.396 176.300 0.088 0.000 1.143 187 D CA -0.640 53.406 54.000 0.076 0.000 0.881 187 D CB 1.068 41.923 40.800 0.092 0.000 1.500 187 D HN 0.598 nan 8.370 nan 0.000 0.458 188 E N 0.707 120.969 120.200 0.103 0.000 2.404 188 E HA 0.467 4.829 4.350 0.021 0.000 0.261 188 E C -0.724 175.914 176.600 0.063 0.000 1.074 188 E CA -0.735 55.714 56.400 0.081 0.000 0.917 188 E CB 0.951 30.698 29.700 0.079 0.000 0.965 188 E HN 0.338 nan 8.360 nan 0.000 0.433 189 A N 2.625 125.408 122.820 -0.061 0.000 2.256 189 A HA 0.376 4.709 4.320 0.021 0.000 0.318 189 A C -0.083 177.267 177.584 -0.390 0.000 1.103 189 A CA -0.709 51.204 52.037 -0.206 0.000 0.860 189 A CB 0.971 19.904 19.000 -0.112 0.000 1.182 189 A HN 0.658 nan 8.150 nan 0.000 0.501 190 S N 0.306 115.683 115.700 -0.538 0.000 2.563 190 S HA 0.120 4.603 4.470 0.021 0.000 0.284 190 S C 0.013 174.512 174.600 -0.169 0.000 1.331 190 S CA 0.092 58.054 58.200 -0.396 0.000 1.047 190 S CB 0.250 63.294 63.200 -0.260 0.000 0.859 190 S HN 0.736 nan 8.310 nan 0.000 0.514 191 D N 0.946 121.293 120.400 -0.089 0.000 2.371 191 D HA 0.099 4.752 4.640 0.021 0.000 0.256 191 D C 0.994 177.274 176.300 -0.034 0.000 1.193 191 D CA -0.069 53.908 54.000 -0.038 0.000 0.881 191 D CB 0.711 41.512 40.800 0.003 0.000 1.143 191 D HN 0.489 nan 8.370 nan 0.000 0.473 192 E N 3.574 123.755 120.200 -0.032 0.000 2.038 192 E HA -0.207 4.156 4.350 0.021 0.000 0.195 192 E C 1.858 178.446 176.600 -0.021 0.000 1.000 192 E CA 1.830 58.212 56.400 -0.031 0.000 0.803 192 E CB -0.354 29.331 29.700 -0.026 0.000 0.750 192 E HN 0.603 nan 8.360 nan 0.000 0.448 193 A N -0.211 122.607 122.820 -0.005 0.000 1.917 193 A HA -0.224 4.109 4.320 0.021 0.000 0.219 193 A C 2.439 180.028 177.584 0.009 0.000 1.182 193 A CA 2.198 54.240 52.037 0.008 0.000 0.633 193 A CB -0.805 18.211 19.000 0.026 0.000 0.819 193 A HN 0.296 nan 8.150 nan 0.000 0.448 194 S N -0.685 115.031 115.700 0.026 0.000 2.368 194 S HA -0.101 4.382 4.470 0.021 0.000 0.224 194 S C 1.862 176.399 174.600 -0.106 0.000 1.029 194 S CA 1.246 59.471 58.200 0.041 0.000 0.988 194 S CB -0.442 62.829 63.200 0.118 0.000 0.838 194 S HN 0.512 nan 8.310 nan 0.000 0.462 195 L N 3.085 124.268 121.223 -0.066 0.000 2.012 195 L HA -0.114 4.239 4.340 0.021 0.000 0.210 195 L C 1.681 178.489 176.870 -0.102 0.000 1.073 195 L CA 1.832 56.631 54.840 -0.068 0.000 0.748 195 L CB -1.046 40.988 42.059 -0.042 0.000 0.891 195 L HN 0.158 nan 8.230 nan 0.000 0.431 196 N N 0.067 118.714 118.700 -0.089 0.000 2.166 196 N HA -0.114 4.638 4.740 0.021 0.000 0.186 196 N C 1.791 177.222 175.510 -0.131 0.000 1.019 196 N CA 1.564 54.562 53.050 -0.086 0.000 0.856 196 N CB -0.412 38.045 38.487 -0.049 0.000 0.993 196 N HN 0.555 nan 8.380 nan 0.000 0.426 197 A N 0.879 123.588 122.820 -0.185 0.000 1.930 197 A HA 0.120 4.453 4.320 0.021 0.000 0.217 197 A C 2.345 179.588 177.584 -0.569 0.000 1.175 197 A CA 1.619 53.514 52.037 -0.237 0.000 0.627 197 A CB -0.605 18.355 19.000 -0.066 0.000 0.815 197 A HN 0.301 nan 8.150 nan 0.000 0.443 198 A N -0.570 121.707 122.820 -0.905 0.000 1.930 198 A HA 0.045 4.378 4.320 0.021 0.000 0.217 198 A C 2.208 179.672 177.584 -0.201 0.000 1.175 198 A CA 1.686 53.180 52.037 -0.905 0.000 0.627 198 A CB -0.775 17.820 19.000 -0.675 0.000 0.815 198 A HN 0.334 nan 8.150 nan 0.000 0.443 199 V N -0.073 119.771 119.914 -0.117 0.000 2.307 199 V HA -0.211 3.922 4.120 0.021 0.000 0.245 199 V C 2.602 178.665 176.094 -0.051 0.000 1.045 199 V CA 2.359 64.611 62.300 -0.080 0.000 1.024 199 V CB -0.622 31.128 31.823 -0.122 0.000 0.651 199 V HN 0.708 nan 8.190 nan 0.000 0.449 200 E N 0.315 120.480 120.200 -0.058 0.000 2.110 200 E HA -0.215 4.147 4.350 0.021 0.000 0.193 200 E C 2.169 178.788 176.600 0.031 0.000 0.988 200 E CA 1.343 57.737 56.400 -0.011 0.000 0.804 200 E CB -0.187 29.508 29.700 -0.008 0.000 0.745 200 E HN 0.511 nan 8.360 nan 0.000 0.458 201 E N -0.439 119.777 120.200 0.026 0.000 2.150 201 E HA -0.104 4.259 4.350 0.021 0.000 0.193 201 E C 2.069 178.758 176.600 0.149 0.000 0.985 201 E CA 1.470 57.937 56.400 0.112 0.000 0.814 201 E CB -0.322 29.486 29.700 0.180 0.000 0.752 201 E HN 0.329 nan 8.360 nan 0.000 0.466 202 T N 1.862 116.485 114.554 0.115 0.000 2.777 202 T HA -0.067 4.296 4.350 0.021 0.000 0.266 202 T C 2.152 176.962 174.700 0.184 0.000 1.040 202 T CA 0.704 62.901 62.100 0.163 0.000 1.141 202 T CB -0.167 68.784 68.868 0.139 0.000 0.868 202 T HN 0.091 nan 8.240 nan 0.000 0.444 203 L N 0.339 121.629 121.223 0.113 0.000 2.046 203 L HA -0.094 4.259 4.340 0.021 0.000 0.208 203 L C 2.663 179.597 176.870 0.107 0.000 1.077 203 L CA 1.402 56.300 54.840 0.096 0.000 0.747 203 L CB -0.461 41.630 42.059 0.053 0.000 0.896 203 L HN 0.187 nan 8.230 nan 0.000 0.432 204 K N -0.503 119.966 120.400 0.115 0.000 2.063 204 K HA -0.219 4.114 4.320 0.021 0.000 0.208 204 K C 2.011 178.692 176.600 0.135 0.000 1.048 204 K CA 1.621 57.973 56.287 0.109 0.000 0.928 204 K CB -0.266 32.303 32.500 0.115 0.000 0.713 204 K HN 0.072 nan 8.250 nan 0.000 0.442 205 F N 1.577 121.559 119.950 0.052 0.000 2.146 205 F HA -0.096 4.445 4.527 0.022 0.000 0.298 205 F C 1.670 177.498 175.800 0.047 0.000 1.096 205 F CA 1.221 59.253 58.000 0.053 0.000 1.275 205 F CB 0.029 39.070 39.000 0.067 0.000 1.008 205 F HN -0.026 nan 8.300 nan 0.000 0.480 206 I N -2.116 118.531 120.570 0.129 0.000 3.793 206 I HA 0.331 4.514 4.170 0.021 0.000 0.315 206 I C 1.953 178.064 176.117 -0.010 0.000 1.275 206 I CA 0.637 61.957 61.300 0.033 0.000 1.214 206 I CB -0.864 37.221 38.000 0.142 0.000 1.018 206 I HN 0.047 nan 8.210 nan 0.000 0.439 207 A N 2.688 125.503 122.820 -0.008 0.000 1.884 207 A HA -0.200 4.133 4.320 0.021 0.000 0.219 207 A C 1.572 179.137 177.584 -0.032 0.000 1.197 207 A CA 1.929 53.961 52.037 -0.009 0.000 0.637 207 A CB -0.697 18.302 19.000 -0.001 0.000 0.827 207 A HN 0.685 nan 8.150 nan 0.000 0.450 208 N N -0.127 118.533 118.700 -0.067 0.000 2.610 208 N HA 0.220 4.973 4.740 0.021 0.000 0.309 208 N C -0.989 174.462 175.510 -0.099 0.000 1.536 208 N CA -0.028 52.981 53.050 -0.068 0.000 0.954 208 N CB 0.673 39.125 38.487 -0.058 0.000 1.310 208 N HN 0.373 nan 8.380 nan 0.000 0.502 209 R N 0.470 120.910 120.500 -0.100 0.000 2.545 209 R HA 0.110 4.463 4.340 0.021 0.000 0.289 209 R C -0.163 176.110 176.300 -0.045 0.000 1.327 209 R CA -0.403 55.638 56.100 -0.100 0.000 1.040 209 R CB 1.414 31.612 30.300 -0.171 0.000 1.176 209 R HN 0.025 nan 8.270 nan 0.000 0.518 210 D N 2.003 122.385 120.400 -0.030 0.000 2.213 210 D HA -0.041 4.612 4.640 0.021 0.000 0.205 210 D C -0.226 176.075 176.300 0.002 0.000 0.961 210 D CA 0.942 54.937 54.000 -0.007 0.000 0.853 210 D CB 0.588 41.389 40.800 0.001 0.000 0.967 210 D HN 0.197 nan 8.370 nan 0.000 0.496 211 K N 0.786 121.180 120.400 -0.010 0.000 2.150 211 K HA 0.253 4.586 4.320 0.021 0.000 0.261 211 K C -0.917 175.683 176.600 -0.000 0.000 1.127 211 K CA -0.296 55.986 56.287 -0.009 0.000 0.989 211 K CB 1.654 34.119 32.500 -0.058 0.000 1.475 211 K HN -0.059 nan 8.250 nan 0.000 0.391 212 V N 2.310 122.236 119.914 0.019 0.000 2.394 212 V HA 0.420 4.553 4.120 0.021 0.000 0.282 212 V C 0.104 176.216 176.094 0.030 0.000 1.031 212 V CA -0.810 61.515 62.300 0.043 0.000 0.881 212 V CB 1.257 33.116 31.823 0.060 0.000 0.982 212 V HN 0.729 nan 8.190 nan 0.000 0.451 213 A N 4.815 127.660 122.820 0.042 0.000 2.337 213 A HA 0.848 5.181 4.320 0.021 0.000 0.329 213 A C -0.733 176.876 177.584 0.042 0.000 1.146 213 A CA -0.570 51.479 52.037 0.020 0.000 0.800 213 A CB 1.619 20.625 19.000 0.011 0.000 1.220 213 A HN 0.620 nan 8.150 nan 0.000 0.472 214 V N 2.805 122.721 119.914 0.003 0.000 2.370 214 V HA 0.367 4.500 4.120 0.021 0.000 0.283 214 V C -0.654 175.420 176.094 -0.032 0.000 1.023 214 V CA -0.375 61.940 62.300 0.025 0.000 0.857 214 V CB 1.146 32.977 31.823 0.014 0.000 0.985 214 V HN 0.743 nan 8.190 nan 0.000 0.443 215 L N 7.020 128.250 121.223 0.012 0.000 2.276 215 L HA 0.551 4.903 4.340 0.021 0.000 0.286 215 L C -0.253 176.605 176.870 -0.020 0.000 1.024 215 L CA 0.106 54.944 54.840 -0.003 0.000 0.826 215 L CB 1.508 43.605 42.059 0.063 0.000 1.211 215 L HN 0.441 nan 8.230 nan 0.000 0.422 216 V N 5.310 125.190 119.914 -0.056 0.000 2.488 216 V HA 0.600 4.733 4.120 0.021 0.000 0.277 216 V C 0.970 177.038 176.094 -0.044 0.000 1.046 216 V CA 0.047 62.332 62.300 -0.024 0.000 0.986 216 V CB 0.751 32.572 31.823 -0.004 0.000 0.989 216 V HN 0.893 nan 8.190 nan 0.000 0.475 217 G N 2.566 111.348 108.800 -0.031 0.000 2.491 217 G HA2 0.442 4.415 3.960 0.021 0.000 0.327 217 G HA3 0.442 4.415 3.960 0.021 0.000 0.327 217 G C 0.760 175.665 174.900 0.008 0.000 1.189 217 G CA 0.137 45.177 45.100 -0.099 0.000 0.956 217 G HN 0.806 nan 8.290 nan 0.000 0.491 218 S N -1.073 114.586 115.700 -0.069 0.000 2.603 218 S HA 0.055 4.538 4.470 0.021 0.000 0.220 218 S C 1.228 175.936 174.600 0.181 0.000 0.967 218 S CA 0.296 58.521 58.200 0.042 0.000 0.920 218 S CB 0.055 63.167 63.200 -0.147 0.000 0.773 218 S HN 0.514 nan 8.310 nan 0.000 0.529 219 K N 0.161 120.597 120.400 0.060 0.000 2.372 219 K HA 0.349 4.682 4.320 0.021 0.000 0.200 219 K C 1.145 177.732 176.600 -0.022 0.000 1.022 219 K CA -0.199 56.094 56.287 0.009 0.000 1.125 219 K CB 0.067 32.536 32.500 -0.051 0.000 0.855 219 K HN 0.167 nan 8.250 nan 0.000 0.524 220 L N 1.613 122.853 121.223 0.028 0.000 2.042 220 L HA -0.151 4.202 4.340 0.021 0.000 0.210 220 L C 2.316 179.061 176.870 -0.209 0.000 1.076 220 L CA 1.790 56.604 54.840 -0.044 0.000 0.749 220 L CB -0.236 41.859 42.059 0.059 0.000 0.893 220 L HN 0.109 nan 8.230 nan 0.000 0.432 221 R N -0.841 119.373 120.500 -0.477 0.000 2.092 221 R HA -0.128 4.225 4.340 0.021 0.000 0.231 221 R C 2.135 178.288 176.300 -0.245 0.000 1.119 221 R CA 1.246 57.047 56.100 -0.498 0.000 0.970 221 R CB -0.333 29.487 30.300 -0.799 0.000 0.864 221 R HN 0.458 nan 8.270 nan 0.000 0.440 222 A N 0.500 123.215 122.820 -0.175 0.000 1.972 222 A HA -0.048 4.285 4.320 0.021 0.000 0.219 222 A C 2.152 179.669 177.584 -0.112 0.000 1.169 222 A CA 1.524 53.489 52.037 -0.120 0.000 0.635 222 A CB -0.500 18.440 19.000 -0.101 0.000 0.810 222 A HN 0.507 nan 8.150 nan 0.000 0.446 223 A N -1.437 121.317 122.820 -0.109 0.000 2.238 223 A HA 0.406 4.739 4.320 0.021 0.000 0.208 223 A C 1.741 179.282 177.584 -0.072 0.000 1.177 223 A CA 1.083 53.066 52.037 -0.091 0.000 0.804 223 A CB -1.065 17.891 19.000 -0.072 0.000 0.823 223 A HN 1.844 nan 8.150 nan 0.000 0.482 224 G N -1.656 107.090 108.800 -0.090 0.000 2.305 224 G HA2 -0.020 3.952 3.960 0.021 0.000 0.287 224 G HA3 -0.020 3.952 3.960 0.021 0.000 0.287 224 G C 0.627 175.494 174.900 -0.054 0.000 1.036 224 G CA 0.449 45.503 45.100 -0.076 0.000 0.887 224 G HN 1.568 nan 8.290 nan 0.000 0.505 225 A N -1.147 121.639 122.820 -0.057 0.000 2.538 225 A HA 0.601 4.934 4.320 0.021 0.000 0.269 225 A C 1.436 179.021 177.584 0.000 0.000 1.231 225 A CA 1.031 53.059 52.037 -0.014 0.000 0.948 225 A CB 0.190 19.193 19.000 0.006 0.000 1.110 225 A HN 0.485 nan 8.150 nan 0.000 0.529 226 E N 0.265 120.441 120.200 -0.040 0.000 2.058 226 E HA -0.235 4.128 4.350 0.021 0.000 0.194 226 E C 1.792 178.397 176.600 0.008 0.000 0.997 226 E CA 1.513 57.902 56.400 -0.017 0.000 0.801 226 E CB 0.007 29.655 29.700 -0.088 0.000 0.746 226 E HN 0.784 nan 8.360 nan 0.000 0.450 227 E N 0.332 120.523 120.200 -0.015 0.000 2.072 227 E HA -0.168 4.195 4.350 0.021 0.000 0.191 227 E C 2.031 178.646 176.600 0.025 0.000 0.985 227 E CA 0.864 57.256 56.400 -0.013 0.000 0.801 227 E CB -0.051 29.634 29.700 -0.024 0.000 0.750 227 E HN 0.215 nan 8.360 nan 0.000 0.452 228 A N 1.042 123.884 122.820 0.038 0.000 2.019 228 A HA -0.073 4.260 4.320 0.021 0.000 0.219 228 A C 2.299 179.961 177.584 0.130 0.000 1.164 228 A CA 1.586 53.661 52.037 0.064 0.000 0.644 228 A CB -0.530 18.497 19.000 0.045 0.000 0.805 228 A HN 0.397 nan 8.150 nan 0.000 0.449 229 A N -0.586 122.330 122.820 0.160 0.000 1.969 229 A HA 0.075 4.408 4.320 0.021 0.000 0.218 229 A C 2.172 179.978 177.584 0.370 0.000 1.169 229 A CA 1.560 53.766 52.037 0.282 0.000 0.635 229 A CB -0.700 18.479 19.000 0.299 0.000 0.810 229 A HN 0.345 nan 8.150 nan 0.000 0.445 230 V N 0.203 120.256 119.914 0.231 0.000 2.307 230 V HA -0.259 3.874 4.120 0.021 0.000 0.245 230 V C 2.435 178.606 176.094 0.129 0.000 1.045 230 V CA 2.255 64.639 62.300 0.140 0.000 1.024 230 V CB -0.664 31.113 31.823 -0.077 0.000 0.651 230 V HN 0.515 nan 8.190 nan 0.000 0.449 231 K N -0.669 119.794 120.400 0.104 0.000 2.063 231 K HA -0.221 4.112 4.320 0.021 0.000 0.208 231 K C 2.115 178.781 176.600 0.110 0.000 1.048 231 K CA 2.048 58.385 56.287 0.084 0.000 0.928 231 K CB -0.368 32.174 32.500 0.069 0.000 0.713 231 K HN 0.474 nan 8.250 nan 0.000 0.442 232 F N 1.394 121.355 119.950 0.018 0.000 2.186 232 F HA -0.122 4.418 4.527 0.022 0.000 0.299 232 F C 2.053 177.843 175.800 -0.017 0.000 1.090 232 F CA 1.229 59.221 58.000 -0.013 0.000 1.307 232 F CB -0.371 38.616 39.000 -0.022 0.000 1.019 232 F HN -0.049 nan 8.300 nan 0.000 0.489 233 A N 0.024 122.765 122.820 -0.133 0.000 1.930 233 A HA -0.149 4.184 4.320 0.021 0.000 0.217 233 A C 1.957 179.281 177.584 -0.433 0.000 1.175 233 A CA 1.837 53.698 52.037 -0.294 0.000 0.627 233 A CB -0.934 18.154 19.000 0.146 0.000 0.815 233 A HN 0.428 nan 8.150 nan 0.000 0.443 234 D N 0.118 120.418 120.400 -0.167 0.000 2.144 234 D HA -0.016 4.637 4.640 0.021 0.000 0.200 234 D C 2.214 178.424 176.300 -0.151 0.000 0.978 234 D CA 1.438 55.391 54.000 -0.079 0.000 0.833 234 D CB -0.373 40.473 40.800 0.076 0.000 0.961 234 D HN 0.417 nan 8.370 nan 0.000 0.470 235 A N 0.642 123.358 122.820 -0.173 0.000 1.898 235 A HA -0.103 4.229 4.320 0.021 0.000 0.216 235 A C 2.169 179.612 177.584 -0.234 0.000 1.181 235 A CA 0.865 52.812 52.037 -0.150 0.000 0.620 235 A CB -0.678 18.266 19.000 -0.093 0.000 0.819 235 A HN 0.232 nan 8.150 nan 0.000 0.442 236 L N -0.483 120.473 121.223 -0.446 0.000 2.056 236 L HA 0.129 4.482 4.340 0.021 0.000 0.207 236 L C 1.704 178.387 176.870 -0.312 0.000 1.078 236 L CA 2.032 56.607 54.840 -0.441 0.000 0.749 236 L CB -0.673 40.932 42.059 -0.758 0.000 0.901 236 L HN 0.763 nan 8.230 nan 0.000 0.433 237 G N -1.193 107.344 108.800 -0.437 0.000 2.198 237 G HA2 -0.232 3.741 3.960 0.021 0.000 0.260 237 G HA3 -0.232 3.741 3.960 0.021 0.000 0.260 237 G C 0.602 175.407 174.900 -0.159 0.000 1.025 237 G CA 0.317 45.228 45.100 -0.316 0.000 0.769 237 G HN 0.866 nan 8.290 nan 0.000 0.507 238 G N -0.910 107.742 108.800 -0.246 0.000 2.537 238 G HA2 0.806 4.779 3.960 0.021 0.000 0.297 238 G HA3 0.806 4.779 3.960 0.021 0.000 0.297 238 G C 0.392 175.269 174.900 -0.038 0.000 1.310 238 G CA 0.140 45.182 45.100 -0.097 0.000 1.027 238 G HN 1.516 nan 8.290 nan 0.000 0.505 239 A N -0.901 121.911 122.820 -0.014 0.000 2.366 239 A HA 0.547 4.880 4.320 0.021 0.000 0.272 239 A C -0.304 177.217 177.584 -0.105 0.000 1.135 239 A CA -0.238 51.772 52.037 -0.045 0.000 0.804 239 A CB 0.593 19.560 19.000 -0.056 0.000 1.064 239 A HN 0.766 nan 8.150 nan 0.000 0.499 240 V N 2.144 121.974 119.914 -0.140 0.000 2.409 240 V HA 0.671 4.804 4.120 0.021 0.000 0.291 240 V C 0.418 176.363 176.094 -0.248 0.000 1.020 240 V CA -0.109 62.046 62.300 -0.242 0.000 0.848 240 V CB 1.044 32.575 31.823 -0.487 0.000 0.990 240 V HN 1.186 nan 8.190 nan 0.000 0.430 241 A N 3.381 126.069 122.820 -0.219 0.000 2.374 241 A HA 0.928 5.260 4.320 0.021 0.000 0.317 241 A C 0.060 177.591 177.584 -0.088 0.000 1.094 241 A CA -0.548 51.363 52.037 -0.210 0.000 0.765 241 A CB 1.747 20.622 19.000 -0.208 0.000 1.268 241 A HN 0.865 nan 8.150 nan 0.000 0.438 242 T N 0.055 114.608 114.554 -0.002 0.000 2.867 242 T HA 0.641 5.004 4.350 0.021 0.000 0.282 242 T C 0.281 174.897 174.700 -0.140 0.000 1.000 242 T CA -0.566 61.514 62.100 -0.034 0.000 1.042 242 T CB 0.596 69.481 68.868 0.028 0.000 0.973 242 T HN 0.545 nan 8.240 nan 0.000 0.465 243 M N 2.011 121.495 119.600 -0.193 0.000 2.226 243 M HA 0.356 4.849 4.480 0.021 0.000 0.324 243 M C 1.919 177.925 176.300 -0.491 0.000 1.112 243 M CA -0.604 54.512 55.300 -0.307 0.000 1.176 243 M CB 0.468 32.888 32.600 -0.300 0.000 1.430 243 M HN 0.949 nan 8.290 nan 0.000 0.462 244 A N 1.665 123.988 122.820 -0.828 0.000 1.892 244 A HA -0.147 4.185 4.320 0.021 0.000 0.218 244 A C 2.038 179.063 177.584 -0.931 0.000 1.188 244 A CA 2.343 53.699 52.037 -1.135 0.000 0.631 244 A CB -1.037 16.500 19.000 -2.439 0.000 0.822 244 A HN 0.948 nan 8.150 nan 0.000 0.447 245 A N -1.234 121.063 122.820 -0.872 0.000 2.235 245 A HA 0.464 4.797 4.320 0.021 0.000 0.208 245 A C 1.834 179.067 177.584 -0.585 0.000 1.172 245 A CA 1.217 52.832 52.037 -0.703 0.000 0.786 245 A CB -0.507 18.133 19.000 -0.601 0.000 0.804 245 A HN 1.064 nan 8.150 nan 0.000 0.479 246 A N -0.658 121.811 122.820 -0.583 0.000 2.387 246 A HA 0.346 4.678 4.320 0.021 0.000 0.234 246 A C 0.872 178.062 177.584 -0.656 0.000 1.253 246 A CA -0.131 51.453 52.037 -0.755 0.000 0.894 246 A CB -0.301 18.508 19.000 -0.318 0.000 0.963 246 A HN 0.290 nan 8.150 nan 0.000 0.508 247 K N 1.404 121.548 120.400 -0.427 0.000 2.473 247 K HA 0.121 4.454 4.320 0.021 0.000 0.277 247 K C 0.999 177.441 176.600 -0.264 0.000 1.052 247 K CA 1.256 57.400 56.287 -0.238 0.000 1.114 247 K CB -0.161 32.290 32.500 -0.082 0.000 0.869 247 K HN 1.079 nan 8.250 nan 0.000 0.481 248 S N 2.648 118.281 115.700 -0.112 0.000 2.659 248 S HA -0.140 4.343 4.470 0.021 0.000 0.264 248 S C 0.593 175.332 174.600 0.231 0.000 1.310 248 S CA 0.697 58.900 58.200 0.005 0.000 1.262 248 S CB -2.165 61.035 63.200 0.000 0.000 1.548 248 S HN 0.508 nan 8.310 nan 0.000 0.657 249 F N 1.167 121.101 119.950 -0.028 0.000 2.797 249 F HA 0.628 5.167 4.527 0.020 0.000 0.302 249 F C 0.648 176.495 175.800 0.078 0.000 1.130 249 F CA -0.735 57.268 58.000 0.006 0.000 1.387 249 F CB -0.249 38.754 39.000 0.005 0.000 1.107 249 F HN 0.500 nan 8.300 nan 0.000 0.577 250 F N 0.598 120.566 119.950 0.029 0.000 2.608 250 F HA 0.527 5.067 4.527 0.021 0.000 0.309 250 F C -2.754 172.916 175.800 -0.217 0.000 1.103 250 F CA -2.899 55.057 58.000 -0.074 0.000 0.954 250 F CB 1.570 40.529 39.000 -0.069 0.000 1.267 250 F HN -0.311 nan 8.300 nan 0.000 0.444 251 P HA 0.152 nan 4.420 nan 0.000 0.266 251 P C -0.323 176.737 177.300 -0.401 0.000 1.215 251 P CA 0.302 63.120 63.100 -0.471 0.000 0.763 251 P CB 0.567 31.967 31.700 -0.500 0.000 0.806 252 E N 1.697 121.701 120.200 -0.325 0.000 2.481 252 E HA -0.088 4.275 4.350 0.021 0.000 0.195 252 E C 0.699 177.320 176.600 0.035 0.000 1.047 252 E CA 0.568 56.792 56.400 -0.292 0.000 0.867 252 E CB 0.132 29.729 29.700 -0.173 0.000 0.858 252 E HN 0.621 nan 8.360 nan 0.000 0.513 253 E N 0.836 121.025 120.200 -0.018 0.000 2.474 253 E HA 0.013 4.376 4.350 0.021 0.000 0.194 253 E C 0.455 177.069 176.600 0.024 0.000 1.041 253 E CA -0.282 56.133 56.400 0.025 0.000 0.874 253 E CB 0.244 29.940 29.700 -0.006 0.000 0.914 253 E HN 0.079 nan 8.360 nan 0.000 0.498 254 N N 1.863 120.570 118.700 0.012 0.000 2.454 254 N HA -0.026 4.727 4.740 0.021 0.000 0.260 254 N C -1.887 173.672 175.510 0.082 0.000 1.218 254 N CA -1.111 51.961 53.050 0.037 0.000 0.904 254 N CB 1.084 39.598 38.487 0.046 0.000 1.065 254 N HN -0.158 nan 8.380 nan 0.000 0.462 255 P HA -0.091 nan 4.420 nan 0.000 0.223 255 P C 0.382 177.575 177.300 -0.178 0.000 1.144 255 P CA 1.270 64.266 63.100 -0.172 0.000 0.783 255 P CB 0.072 31.571 31.700 -0.336 0.000 0.771 256 H N -3.696 115.480 119.070 0.175 0.000 2.563 256 H HA 0.071 4.640 4.556 0.021 0.000 0.264 256 H C 0.324 175.728 175.328 0.128 0.000 0.957 256 H CA -0.149 55.980 56.048 0.135 0.000 1.173 256 H CB -0.407 29.433 29.762 0.129 0.000 1.420 256 H HN 0.171 nan 8.280 nan 0.000 0.551 257 Y N 2.784 123.189 120.300 0.175 0.000 2.496 257 Y HA 0.072 4.634 4.550 0.021 0.000 0.334 257 Y C 1.438 177.298 175.900 -0.068 0.000 1.080 257 Y CA -0.704 57.448 58.100 0.086 0.000 1.355 257 Y CB 0.280 38.873 38.460 0.221 0.000 1.193 257 Y HN 0.105 nan 8.280 nan 0.000 0.523 258 I N 2.720 122.854 120.570 -0.727 0.000 4.018 258 I HA 0.610 4.792 4.170 0.021 0.000 0.337 258 I C 0.811 176.437 176.117 -0.818 0.000 1.327 258 I CA 0.504 61.269 61.300 -0.891 0.000 1.100 258 I CB -0.054 37.117 38.000 -1.382 0.000 1.025 258 I HN 0.772 nan 8.210 nan 0.000 0.396 259 G N 1.169 109.100 108.800 -1.448 0.000 2.396 259 G HA2 -0.128 3.844 3.960 0.021 0.000 0.254 259 G HA3 -0.128 3.844 3.960 0.021 0.000 0.254 259 G C -0.519 173.850 174.900 -0.886 0.000 1.248 259 G CA -0.356 44.015 45.100 -1.216 0.000 1.033 259 G HN 0.153 nan 8.290 nan 0.000 0.502 260 T N 0.761 114.712 114.554 -1.004 0.000 2.851 260 T HA 0.500 4.863 4.350 0.021 0.000 0.298 260 T C 0.584 175.203 174.700 -0.136 0.000 0.977 260 T CA 0.949 62.788 62.100 -0.434 0.000 1.126 260 T CB 1.300 69.991 68.868 -0.295 0.000 0.916 260 T HN 1.160 nan 8.240 nan 0.000 0.529 261 S N 3.439 119.097 115.700 -0.070 0.000 2.423 261 S HA 0.416 4.899 4.470 0.021 0.000 0.317 261 S C -1.166 173.533 174.600 0.164 0.000 1.065 261 S CA -0.688 57.543 58.200 0.052 0.000 1.111 261 S CB -0.007 63.205 63.200 0.021 0.000 0.968 261 S HN 0.754 nan 8.310 nan 0.000 0.474 262 W N 5.665 126.985 121.300 0.034 0.000 1.375 262 W HA 0.410 5.083 4.660 0.021 0.000 0.310 262 W C 0.575 177.160 176.519 0.109 0.000 0.887 262 W CA -0.417 56.960 57.345 0.054 0.000 1.672 262 W CB 0.031 29.504 29.460 0.022 0.000 1.824 262 W HN 1.075 nan 8.180 nan 0.000 0.448 263 G N 2.498 111.489 108.800 0.318 0.000 2.634 263 G HA2 -0.426 3.547 3.960 0.021 0.000 0.309 263 G HA3 -0.426 3.547 3.960 0.021 0.000 0.309 263 G C 1.053 176.040 174.900 0.144 0.000 1.265 263 G CA 1.141 46.361 45.100 0.200 0.000 0.998 263 G HN 0.589 nan 8.290 nan 0.000 0.551 264 E N 0.348 120.602 120.200 0.090 0.000 2.511 264 E HA 0.173 4.536 4.350 0.021 0.000 0.196 264 E C 1.724 178.353 176.600 0.049 0.000 1.066 264 E CA 1.264 57.702 56.400 0.063 0.000 0.871 264 E CB -0.070 29.650 29.700 0.033 0.000 0.863 264 E HN 1.243 nan 8.360 nan 0.000 0.520 265 V N -1.646 118.294 119.914 0.043 0.000 3.043 265 V HA 0.294 4.427 4.120 0.021 0.000 0.357 265 V C 0.243 176.458 176.094 0.203 0.000 1.372 265 V CA -0.807 61.521 62.300 0.047 0.000 1.214 265 V CB 0.103 31.857 31.823 -0.115 0.000 1.224 265 V HN 0.029 nan 8.190 nan 0.000 0.507 266 S N 0.572 116.412 115.700 0.234 0.000 2.589 266 S HA 0.477 4.960 4.470 0.021 0.000 0.265 266 S C -0.124 174.689 174.600 0.355 0.000 1.342 266 S CA -0.103 58.274 58.200 0.296 0.000 1.005 266 S CB 0.312 63.646 63.200 0.224 0.000 0.909 266 S HN 0.470 nan 8.310 nan 0.000 0.555 267 Y N 1.743 122.114 120.300 0.118 0.000 2.511 267 Y HA 0.169 4.732 4.550 0.021 0.000 0.347 267 Y C -1.919 174.056 175.900 0.124 0.000 1.257 267 Y CA -1.899 56.265 58.100 0.106 0.000 1.469 267 Y CB -0.818 37.685 38.460 0.073 0.000 1.353 267 Y HN 0.396 nan 8.280 nan 0.000 0.617 268 P HA 0.101 nan 4.420 nan 0.000 0.262 268 P C 0.675 178.124 177.300 0.248 0.000 1.182 268 P CA 1.832 65.028 63.100 0.159 0.000 0.761 268 P CB 0.350 32.093 31.700 0.072 0.000 0.795 269 G N 1.625 110.547 108.800 0.204 0.000 2.268 269 G HA2 -0.324 3.649 3.960 0.021 0.000 0.240 269 G HA3 -0.324 3.649 3.960 0.021 0.000 0.240 269 G C 1.046 176.190 174.900 0.406 0.000 1.010 269 G CA 0.270 45.520 45.100 0.251 0.000 0.618 269 G HN 0.390 nan 8.290 nan 0.000 0.516 270 V N 1.010 121.141 119.914 0.361 0.000 2.358 270 V HA -0.087 4.046 4.120 0.021 0.000 0.246 270 V C 2.432 178.638 176.094 0.188 0.000 1.047 270 V CA 2.855 65.290 62.300 0.226 0.000 1.035 270 V CB -0.348 31.541 31.823 0.110 0.000 0.658 270 V HN 0.619 nan 8.190 nan 0.000 0.452 271 E N 0.325 120.635 120.200 0.183 0.000 2.058 271 E HA -0.258 4.105 4.350 0.021 0.000 0.194 271 E C 2.299 178.991 176.600 0.154 0.000 0.997 271 E CA 1.464 57.955 56.400 0.152 0.000 0.801 271 E CB -0.027 29.756 29.700 0.138 0.000 0.746 271 E HN 0.570 nan 8.360 nan 0.000 0.450 272 K N -0.375 120.143 120.400 0.197 0.000 2.026 272 K HA -0.100 4.233 4.320 0.021 0.000 0.208 272 K C 2.253 179.010 176.600 0.261 0.000 1.048 272 K CA 1.755 58.185 56.287 0.238 0.000 0.929 272 K CB -0.204 32.478 32.500 0.304 0.000 0.713 272 K HN 0.138 nan 8.250 nan 0.000 0.439 273 T N 1.591 116.360 114.554 0.359 0.000 2.720 273 T HA -0.148 4.215 4.350 0.021 0.000 0.268 273 T C 1.823 176.554 174.700 0.051 0.000 1.037 273 T CA 1.286 63.557 62.100 0.284 0.000 1.144 273 T CB -0.058 69.040 68.868 0.383 0.000 0.864 273 T HN 0.111 nan 8.240 nan 0.000 0.444 274 M N 0.871 120.515 119.600 0.072 0.000 2.175 274 M HA 0.049 4.542 4.480 0.021 0.000 0.264 274 M C 2.258 178.564 176.300 0.010 0.000 1.063 274 M CA 1.235 56.557 55.300 0.036 0.000 1.119 274 M CB -0.904 31.731 32.600 0.058 0.000 1.377 274 M HN 0.194 nan 8.290 nan 0.000 0.415 275 K N 0.284 120.695 120.400 0.017 0.000 2.148 275 K HA -0.145 4.188 4.320 0.021 0.000 0.204 275 K C 1.575 178.135 176.600 -0.067 0.000 1.050 275 K CA 1.000 57.287 56.287 -0.001 0.000 0.942 275 K CB 0.277 32.795 32.500 0.032 0.000 0.724 275 K HN 0.169 nan 8.250 nan 0.000 0.446 276 E N 0.358 120.457 120.200 -0.169 0.000 2.299 276 E HA 0.046 4.409 4.350 0.021 0.000 0.193 276 E C 0.256 176.692 176.600 -0.274 0.000 0.998 276 E CA 0.172 56.371 56.400 -0.334 0.000 0.851 276 E CB 0.010 29.172 29.700 -0.896 0.000 0.795 276 E HN 0.288 nan 8.360 nan 0.000 0.492 277 A N 1.992 124.701 122.820 -0.185 0.000 2.561 277 A HA -0.065 4.268 4.320 0.021 0.000 0.234 277 A C 0.715 178.261 177.584 -0.063 0.000 1.055 277 A CA 0.220 52.194 52.037 -0.105 0.000 0.756 277 A CB 0.223 19.202 19.000 -0.036 0.000 0.986 277 A HN -0.046 nan 8.150 nan 0.000 0.505 278 D N 0.692 121.063 120.400 -0.049 0.000 2.249 278 D HA 0.246 4.898 4.640 0.021 0.000 0.205 278 D C 0.599 176.906 176.300 0.011 0.000 0.962 278 D CA 1.719 55.696 54.000 -0.039 0.000 0.860 278 D CB 0.127 40.889 40.800 -0.062 0.000 0.955 278 D HN 0.714 nan 8.370 nan 0.000 0.505 279 A N 0.361 123.217 122.820 0.061 0.000 2.488 279 A HA 0.525 4.858 4.320 0.021 0.000 0.298 279 A C -1.135 176.540 177.584 0.151 0.000 1.044 279 A CA -0.571 51.576 52.037 0.183 0.000 0.693 279 A CB 1.934 21.083 19.000 0.248 0.000 1.272 279 A HN -0.098 nan 8.150 nan 0.000 0.402 280 V N 3.526 123.538 119.914 0.163 0.000 2.378 280 V HA 0.382 4.515 4.120 0.021 0.000 0.288 280 V C -0.364 175.810 176.094 0.134 0.000 1.016 280 V CA -0.179 62.195 62.300 0.123 0.000 0.840 280 V CB 1.336 33.217 31.823 0.097 0.000 0.994 280 V HN 0.723 nan 8.190 nan 0.000 0.431 281 I N 4.663 125.318 120.570 0.142 0.000 2.287 281 I HA 0.511 4.694 4.170 0.021 0.000 0.290 281 I C 0.669 176.855 176.117 0.115 0.000 1.069 281 I CA -0.259 61.125 61.300 0.140 0.000 1.237 281 I CB 1.241 39.364 38.000 0.204 0.000 1.418 281 I HN 0.658 nan 8.210 nan 0.000 0.481 282 A N 8.305 131.186 122.820 0.102 0.000 2.269 282 A HA 0.597 4.930 4.320 0.021 0.000 0.302 282 A C -0.177 177.431 177.584 0.039 0.000 1.266 282 A CA -0.430 51.664 52.037 0.096 0.000 0.894 282 A CB 0.159 19.273 19.000 0.191 0.000 1.147 282 A HN 0.740 nan 8.150 nan 0.000 0.537 283 L N 2.843 124.079 121.223 0.022 0.000 2.270 283 L HA 0.457 4.810 4.340 0.021 0.000 0.286 283 L C 1.061 177.916 176.870 -0.025 0.000 1.059 283 L CA 0.016 54.862 54.840 0.011 0.000 0.839 283 L CB 0.661 42.748 42.059 0.047 0.000 1.221 283 L HN 1.060 nan 8.230 nan 0.000 0.431 284 A N 3.736 126.525 122.820 -0.051 0.000 2.610 284 A HA -0.124 4.209 4.320 0.021 0.000 0.299 284 A C -2.299 175.204 177.584 -0.136 0.000 1.487 284 A CA -0.284 51.707 52.037 -0.076 0.000 0.743 284 A CB -1.756 17.215 19.000 -0.049 0.000 1.070 284 A HN 0.488 nan 8.150 nan 0.000 0.439 285 P HA 0.530 nan 4.420 nan 0.000 0.282 285 P C -0.417 176.575 177.300 -0.515 0.000 1.259 285 P CA -0.333 62.476 63.100 -0.485 0.000 0.826 285 P CB 1.719 32.899 31.700 -0.866 0.000 1.064 286 V N 3.035 122.637 119.914 -0.520 0.000 2.326 286 V HA 0.265 4.398 4.120 0.021 0.000 0.281 286 V C -0.399 175.484 176.094 -0.352 0.000 1.015 286 V CA -0.317 61.780 62.300 -0.338 0.000 0.823 286 V CB 0.148 31.864 31.823 -0.178 0.000 1.009 286 V HN 0.315 nan 8.190 nan 0.000 0.436 287 F N 5.572 125.548 119.950 0.043 0.000 2.350 287 F HA 0.499 5.038 4.527 0.020 0.000 0.365 287 F C 0.627 176.496 175.800 0.115 0.000 1.122 287 F CA -0.717 57.331 58.000 0.080 0.000 1.139 287 F CB 0.545 39.626 39.000 0.136 0.000 1.220 287 F HN 0.686 nan 8.300 nan 0.000 0.499 288 N N 0.271 119.057 118.700 0.143 0.000 3.091 288 N HA 0.234 4.987 4.740 0.021 0.000 0.329 288 N C 0.480 175.700 175.510 -0.483 0.000 1.430 288 N CA -0.752 52.296 53.050 -0.004 0.000 0.755 288 N CB 0.286 38.778 38.487 0.008 0.000 1.626 288 N HN 0.261 nan 8.380 nan 0.000 0.614 289 D N -1.386 118.617 120.400 -0.662 0.000 2.219 289 D HA -0.188 4.465 4.640 0.021 0.000 0.205 289 D C 0.934 177.091 176.300 -0.239 0.000 0.970 289 D CA 1.357 54.730 54.000 -1.043 0.000 0.851 289 D CB -0.368 40.092 40.800 -0.568 0.000 0.943 289 D HN 0.435 nan 8.370 nan 0.000 0.488 290 Y N 1.737 121.975 120.300 -0.103 0.000 2.206 290 Y HA -0.036 4.529 4.550 0.024 0.000 0.292 290 Y C 2.932 179.105 175.900 0.455 0.000 1.123 290 Y CA 0.765 59.052 58.100 0.312 0.000 1.142 290 Y CB -0.787 37.927 38.460 0.423 0.000 1.006 290 Y HN 0.140 nan 8.280 nan 0.000 0.518 291 S N -1.199 114.694 115.700 0.322 0.000 2.489 291 S HA -0.077 4.406 4.470 0.021 0.000 0.228 291 S C 1.531 176.314 174.600 0.305 0.000 0.995 291 S CA 1.063 59.380 58.200 0.196 0.000 0.934 291 S CB -0.941 62.235 63.200 -0.039 0.000 0.771 291 S HN 0.468 nan 8.310 nan 0.000 0.522 292 T N -1.738 112.942 114.554 0.211 0.000 3.163 292 T HA 0.236 4.599 4.350 0.021 0.000 0.252 292 T C 0.333 175.134 174.700 0.169 0.000 1.056 292 T CA 0.308 62.525 62.100 0.194 0.000 0.947 292 T CB -0.804 68.136 68.868 0.121 0.000 1.016 292 T HN 0.306 nan 8.240 nan 0.000 0.554 293 T N 1.788 116.497 114.554 0.258 0.000 3.580 293 T HA -0.054 4.308 4.350 0.021 0.000 0.402 293 T C 1.210 175.856 174.700 -0.089 0.000 0.765 293 T CA 0.792 62.966 62.100 0.123 0.000 2.064 293 T CB -2.214 66.734 68.868 0.134 0.000 1.724 293 T HN 1.730 nan 8.240 nan 0.000 0.719 294 G N 0.657 109.324 108.800 -0.223 0.000 2.246 294 G HA2 -0.285 3.688 3.960 0.021 0.000 0.273 294 G HA3 -0.285 3.688 3.960 0.021 0.000 0.273 294 G C 0.477 175.339 174.900 -0.063 0.000 1.055 294 G CA 0.668 45.618 45.100 -0.250 0.000 0.851 294 G HN 1.384 nan 8.290 nan 0.000 0.500 295 W N -2.948 118.401 121.300 0.082 0.000 3.834 295 W HA -0.327 4.344 4.660 0.019 0.000 0.320 295 W C 1.904 178.448 176.519 0.042 0.000 1.201 295 W CA 1.400 58.782 57.345 0.061 0.000 0.701 295 W CB -2.307 27.175 29.460 0.037 0.000 2.264 295 W HN 0.991 nan 8.180 nan 0.000 1.413 296 T N -4.176 110.487 114.554 0.181 0.000 3.054 296 T HA 0.023 4.385 4.350 0.021 0.000 0.259 296 T C 0.480 175.255 174.700 0.124 0.000 1.092 296 T CA 1.140 63.316 62.100 0.128 0.000 1.121 296 T CB 0.253 69.166 68.868 0.074 0.000 0.912 296 T HN 0.090 nan 8.240 nan 0.000 0.489 297 D N 0.735 121.223 120.400 0.146 0.000 2.434 297 D HA 0.407 5.060 4.640 0.021 0.000 0.275 297 D C -1.004 175.370 176.300 0.124 0.000 1.172 297 D CA -0.683 53.399 54.000 0.136 0.000 0.916 297 D CB -0.135 40.766 40.800 0.169 0.000 1.041 297 D HN 0.401 nan 8.370 nan 0.000 0.501 298 I N 3.200 123.815 120.570 0.075 0.000 2.404 298 I HA 0.378 4.561 4.170 0.021 0.000 0.293 298 I C -1.816 174.244 176.117 -0.094 0.000 0.992 298 I CA -2.134 59.154 61.300 -0.019 0.000 1.149 298 I CB 1.736 39.753 38.000 0.028 0.000 1.315 298 I HN 0.171 nan 8.210 nan 0.000 0.446 299 P HA 0.027 nan 4.420 nan 0.000 0.268 299 P C -0.617 176.617 177.300 -0.109 0.000 1.204 299 P CA -0.268 62.738 63.100 -0.156 0.000 0.768 299 P CB 0.373 31.928 31.700 -0.241 0.000 0.842 300 D N 4.022 124.397 120.400 -0.041 0.000 2.451 300 D HA -0.018 4.635 4.640 0.021 0.000 0.254 300 D C -1.410 174.883 176.300 -0.012 0.000 1.204 300 D CA -1.515 52.475 54.000 -0.017 0.000 0.896 300 D CB 0.586 41.391 40.800 0.009 0.000 1.136 300 D HN 0.142 nan 8.370 nan 0.000 0.499 301 P HA -0.130 nan 4.420 nan 0.000 0.218 301 P C 0.722 178.036 177.300 0.024 0.000 1.148 301 P CA 1.215 64.305 63.100 -0.018 0.000 0.822 301 P CB 0.293 31.979 31.700 -0.024 0.000 0.784 302 K N -0.507 119.924 120.400 0.052 0.000 2.432 302 K HA -0.005 4.328 4.320 0.021 0.000 0.196 302 K C 1.561 178.290 176.600 0.215 0.000 1.038 302 K CA 0.955 57.308 56.287 0.110 0.000 0.986 302 K CB -0.215 32.332 32.500 0.079 0.000 0.782 302 K HN 0.175 nan 8.250 nan 0.000 0.485 303 K N -0.187 120.317 120.400 0.173 0.000 2.358 303 K HA 0.151 4.484 4.320 0.021 0.000 0.200 303 K C -0.366 176.379 176.600 0.242 0.000 1.030 303 K CA -0.276 56.162 56.287 0.251 0.000 1.097 303 K CB 0.409 32.986 32.500 0.128 0.000 0.862 303 K HN -0.042 nan 8.250 nan 0.000 0.534 304 L N 1.661 122.941 121.223 0.095 0.000 2.276 304 L HA 0.217 4.570 4.340 0.021 0.000 0.286 304 L C -0.775 176.018 176.870 -0.128 0.000 1.061 304 L CA -0.400 54.448 54.840 0.013 0.000 0.807 304 L CB 1.392 43.449 42.059 -0.004 0.000 1.177 304 L HN -0.259 nan 8.230 nan 0.000 0.429 305 V N 6.663 126.526 119.914 -0.085 0.000 2.328 305 V HA 0.300 4.433 4.120 0.021 0.000 0.278 305 V C -0.310 175.757 176.094 -0.045 0.000 1.021 305 V CA -0.553 61.663 62.300 -0.139 0.000 0.838 305 V CB 1.308 33.091 31.823 -0.066 0.000 0.999 305 V HN 0.578 nan 8.190 nan 0.000 0.447 306 L N 5.879 127.063 121.223 -0.064 0.000 2.270 306 L HA 0.708 5.061 4.340 0.021 0.000 0.286 306 L C 0.527 177.341 176.870 -0.093 0.000 1.059 306 L CA -0.048 54.777 54.840 -0.024 0.000 0.839 306 L CB 0.847 42.910 42.059 0.007 0.000 1.221 306 L HN 0.676 nan 8.230 nan 0.000 0.431 307 A N 5.211 127.970 122.820 -0.102 0.000 2.690 307 A HA 0.543 4.876 4.320 0.021 0.000 0.342 307 A C 0.064 177.570 177.584 -0.131 0.000 1.410 307 A CA -0.660 51.251 52.037 -0.209 0.000 0.958 307 A CB -0.204 18.673 19.000 -0.205 0.000 1.153 307 A HN 0.630 nan 8.150 nan 0.000 0.497 308 E N 2.094 122.221 120.200 -0.122 0.000 2.342 308 E HA 0.166 4.529 4.350 0.021 0.000 0.257 308 E C -1.627 174.918 176.600 -0.091 0.000 1.150 308 E CA -1.868 54.480 56.400 -0.087 0.000 0.926 308 E CB 0.209 29.869 29.700 -0.067 0.000 1.074 308 E HN 0.238 nan 8.360 nan 0.000 0.449 309 P HA -0.090 nan 4.420 nan 0.000 0.217 309 P C 0.602 177.835 177.300 -0.111 0.000 1.148 309 P CA 1.611 64.653 63.100 -0.095 0.000 0.828 309 P CB 0.277 31.909 31.700 -0.113 0.000 0.783 310 R N -1.775 118.667 120.500 -0.098 0.000 2.549 310 R HA 0.266 4.619 4.340 0.021 0.000 0.361 310 R C 0.034 176.335 176.300 0.002 0.000 0.969 310 R CA 0.122 56.180 56.100 -0.070 0.000 1.158 310 R CB 0.729 30.950 30.300 -0.131 0.000 1.456 310 R HN 0.184 nan 8.270 nan 0.000 0.540 311 S N -1.245 114.432 115.700 -0.038 0.000 2.596 311 S HA 0.588 5.071 4.470 0.021 0.000 0.270 311 S C -0.915 173.622 174.600 -0.106 0.000 1.155 311 S CA -0.765 57.417 58.200 -0.030 0.000 0.827 311 S CB 2.459 65.652 63.200 -0.012 0.000 1.130 311 S HN -0.140 nan 8.310 nan 0.000 0.467 312 V N 1.418 121.280 119.914 -0.086 0.000 2.638 312 V HA 0.596 4.729 4.120 0.021 0.000 0.306 312 V C -0.845 175.251 176.094 0.003 0.000 1.052 312 V CA -0.669 61.529 62.300 -0.171 0.000 0.885 312 V CB 1.794 33.359 31.823 -0.430 0.000 0.999 312 V HN 0.857 nan 8.190 nan 0.000 0.424 313 V N 5.284 125.170 119.914 -0.048 0.000 2.347 313 V HA 0.670 4.803 4.120 0.021 0.000 0.280 313 V C -0.334 175.722 176.094 -0.062 0.000 1.021 313 V CA -0.484 61.795 62.300 -0.034 0.000 0.847 313 V CB 1.629 33.418 31.823 -0.057 0.000 0.990 313 V HN 0.633 nan 8.190 nan 0.000 0.444 314 V N 5.219 125.123 119.914 -0.017 0.000 2.777 314 V HA 0.568 4.701 4.120 0.021 0.000 0.306 314 V C 0.241 176.283 176.094 -0.085 0.000 1.112 314 V CA -0.373 61.855 62.300 -0.120 0.000 0.917 314 V CB 1.901 33.704 31.823 -0.033 0.000 1.018 314 V HN 0.941 nan 8.190 nan 0.000 0.426 315 N N 4.201 122.739 118.700 -0.269 0.000 2.747 315 N HA -0.156 4.597 4.740 0.021 0.000 0.249 315 N C 0.850 176.372 175.510 0.020 0.000 1.107 315 N CA 2.019 55.059 53.050 -0.017 0.000 0.707 315 N CB -1.183 37.397 38.487 0.155 0.000 1.054 315 N HN 2.314 nan 8.380 nan 0.000 0.555 316 G N -1.246 107.529 108.800 -0.041 0.000 2.147 316 G HA2 -0.277 3.696 3.960 0.021 0.000 0.244 316 G HA3 -0.277 3.696 3.960 0.021 0.000 0.244 316 G C 0.035 174.890 174.900 -0.075 0.000 1.005 316 G CA 0.504 45.582 45.100 -0.037 0.000 0.713 316 G HN 0.560 nan 8.290 nan 0.000 0.515 317 I N -0.598 119.906 120.570 -0.110 0.000 2.533 317 I HA 0.469 4.651 4.170 0.021 0.000 0.290 317 I C 0.300 176.184 176.117 -0.388 0.000 1.056 317 I CA -1.096 60.038 61.300 -0.276 0.000 1.057 317 I CB 2.084 39.873 38.000 -0.352 0.000 1.240 317 I HN 0.109 nan 8.210 nan 0.000 0.423 318 R N 5.214 125.455 120.500 -0.432 0.000 2.265 318 R HA 0.519 4.871 4.340 0.021 0.000 0.319 318 R C -1.703 174.295 176.300 -0.504 0.000 1.006 318 R CA -0.297 55.607 56.100 -0.327 0.000 0.880 318 R CB 0.706 30.900 30.300 -0.175 0.000 1.077 318 R HN 0.418 nan 8.270 nan 0.000 0.454 319 F N 7.034 126.947 119.950 -0.061 0.000 2.359 319 F HA 0.363 4.903 4.527 0.021 0.000 0.370 319 F C -1.786 173.985 175.800 -0.048 0.000 1.077 319 F CA -2.270 55.700 58.000 -0.050 0.000 1.136 319 F CB 1.288 40.254 39.000 -0.057 0.000 1.387 319 F HN 0.402 nan 8.300 nan 0.000 0.468 320 P HA 0.073 nan 4.420 nan 0.000 0.273 320 P C 0.150 177.506 177.300 0.093 0.000 1.250 320 P CA 0.057 63.196 63.100 0.065 0.000 0.793 320 P CB 1.052 32.770 31.700 0.031 0.000 1.011 321 S N -2.727 113.031 115.700 0.096 0.000 3.635 321 S HA -0.090 4.393 4.470 0.021 0.000 0.328 321 S C 0.036 174.702 174.600 0.111 0.000 1.135 321 S CA 0.655 58.926 58.200 0.119 0.000 0.942 321 S CB -1.995 61.247 63.200 0.071 0.000 0.930 321 S HN 0.414 nan 8.310 nan 0.000 0.512 322 V N 2.434 122.431 119.914 0.138 0.000 2.349 322 V HA 0.302 4.435 4.120 0.021 0.000 0.284 322 V C 0.375 176.582 176.094 0.187 0.000 1.014 322 V CA -0.645 61.711 62.300 0.093 0.000 0.826 322 V CB 0.969 32.803 31.823 0.017 0.000 1.009 322 V HN 0.504 nan 8.190 nan 0.000 0.431 323 H N 3.937 123.003 119.070 -0.006 0.000 2.683 323 H HA 0.118 4.687 4.556 0.022 0.000 0.339 323 H C 0.873 176.208 175.328 0.011 0.000 1.081 323 H CA -0.824 55.219 56.048 -0.008 0.000 1.432 323 H CB 1.941 31.701 29.762 -0.003 0.000 1.462 323 H HN 0.523 nan 8.280 nan 0.000 0.557 324 L N 4.060 125.342 121.223 0.098 0.000 2.081 324 L HA -0.222 4.131 4.340 0.021 0.000 0.212 324 L C 2.337 179.277 176.870 0.116 0.000 1.080 324 L CA 1.817 56.706 54.840 0.081 0.000 0.754 324 L CB -0.553 41.515 42.059 0.015 0.000 0.893 324 L HN 0.608 nan 8.230 nan 0.000 0.433 325 K N -0.920 119.534 120.400 0.090 0.000 2.057 325 K HA -0.193 4.139 4.320 0.021 0.000 0.207 325 K C 1.658 178.294 176.600 0.060 0.000 1.049 325 K CA 1.803 58.129 56.287 0.064 0.000 0.931 325 K CB -0.153 32.378 32.500 0.052 0.000 0.714 325 K HN 0.398 nan 8.250 nan 0.000 0.440 326 D N -0.309 120.138 120.400 0.079 0.000 2.123 326 D HA -0.168 4.485 4.640 0.021 0.000 0.200 326 D C 1.751 178.074 176.300 0.039 0.000 0.976 326 D CA 0.929 54.954 54.000 0.041 0.000 0.831 326 D CB -0.417 40.394 40.800 0.018 0.000 0.974 326 D HN 0.290 nan 8.370 nan 0.000 0.469 327 Y N 1.700 121.965 120.300 -0.059 0.000 2.145 327 Y HA -0.169 4.394 4.550 0.022 0.000 0.286 327 Y C 2.205 178.021 175.900 -0.140 0.000 1.145 327 Y CA 1.372 59.409 58.100 -0.105 0.000 1.148 327 Y CB -0.475 37.918 38.460 -0.112 0.000 0.981 327 Y HN -0.118 nan 8.280 nan 0.000 0.507 328 L N -0.900 120.241 121.223 -0.137 0.000 2.046 328 L HA -0.234 4.119 4.340 0.021 0.000 0.208 328 L C 2.375 179.161 176.870 -0.140 0.000 1.077 328 L CA 1.843 56.529 54.840 -0.257 0.000 0.747 328 L CB -0.908 41.113 42.059 -0.063 0.000 0.896 328 L HN 0.225 nan 8.230 nan 0.000 0.432 329 T N -0.965 113.553 114.554 -0.061 0.000 2.674 329 T HA -0.230 4.133 4.350 0.021 0.000 0.265 329 T C 2.014 176.685 174.700 -0.048 0.000 1.039 329 T CA 1.493 63.578 62.100 -0.025 0.000 1.150 329 T CB -0.173 68.688 68.868 -0.010 0.000 0.864 329 T HN 0.140 nan 8.240 nan 0.000 0.427 330 R N 0.718 121.166 120.500 -0.085 0.000 2.081 330 R HA 0.021 4.373 4.340 0.021 0.000 0.235 330 R C 2.171 178.400 176.300 -0.118 0.000 1.131 330 R CA 1.063 57.108 56.100 -0.091 0.000 0.960 330 R CB -0.905 29.339 30.300 -0.093 0.000 0.856 330 R HN 0.264 nan 8.270 nan 0.000 0.436 331 L N 0.122 121.211 121.223 -0.224 0.000 2.093 331 L HA 0.093 4.446 4.340 0.021 0.000 0.208 331 L C 2.011 178.901 176.870 0.034 0.000 1.085 331 L CA 2.037 56.752 54.840 -0.208 0.000 0.755 331 L CB -0.822 40.898 42.059 -0.565 0.000 0.904 331 L HN 0.288 nan 8.230 nan 0.000 0.435 332 A N -1.457 121.418 122.820 0.092 0.000 2.067 332 A HA -0.204 4.128 4.320 0.021 0.000 0.219 332 A C 2.125 179.739 177.584 0.049 0.000 1.158 332 A CA 1.457 53.579 52.037 0.142 0.000 0.661 332 A CB -0.416 18.663 19.000 0.131 0.000 0.801 332 A HN 0.650 nan 8.150 nan 0.000 0.452 333 Q N -0.776 119.034 119.800 0.017 0.000 2.245 333 Q HA -0.001 4.351 4.340 0.021 0.000 0.201 333 Q C 1.418 177.419 176.000 0.001 0.000 0.955 333 Q CA 1.143 56.948 55.803 0.003 0.000 0.870 333 Q CB 0.064 28.796 28.738 -0.010 0.000 0.945 333 Q HN 0.617 nan 8.270 nan 0.000 0.461 334 K N -0.470 119.931 120.400 0.002 0.000 2.425 334 K HA 0.179 4.512 4.320 0.021 0.000 0.201 334 K C 0.241 176.850 176.600 0.014 0.000 1.128 334 K CA -0.072 56.216 56.287 0.001 0.000 1.000 334 K CB 1.153 33.646 32.500 -0.012 0.000 0.961 334 K HN -0.063 nan 8.250 nan 0.000 0.555 335 V N 2.756 122.691 119.914 0.034 0.000 2.811 335 V HA 0.048 4.181 4.120 0.021 0.000 0.302 335 V C 0.146 176.247 176.094 0.011 0.000 1.063 335 V CA -0.078 62.250 62.300 0.047 0.000 1.088 335 V CB 1.334 33.225 31.823 0.114 0.000 0.982 335 V HN 0.394 nan 8.190 nan 0.000 0.485 336 S N 5.180 120.884 115.700 0.008 0.000 2.745 336 S HA 0.596 5.079 4.470 0.021 0.000 0.292 336 S C -0.424 174.161 174.600 -0.025 0.000 1.133 336 S CA -0.885 57.311 58.200 -0.006 0.000 0.998 336 S CB 1.128 64.329 63.200 0.002 0.000 1.087 336 S HN 0.622 nan 8.310 nan 0.000 0.551 337 K N 1.529 121.914 120.400 -0.024 0.000 2.472 337 K HA 0.165 4.498 4.320 0.021 0.000 0.280 337 K C -0.418 176.169 176.600 -0.022 0.000 1.028 337 K CA 0.581 56.849 56.287 -0.031 0.000 1.045 337 K CB 0.135 32.629 32.500 -0.010 0.000 0.902 337 K HN 0.395 nan 8.250 nan 0.000 0.478 338 K N 2.957 123.335 120.400 -0.037 0.000 2.679 338 K HA 0.086 4.419 4.320 0.021 0.000 0.188 338 K C 0.111 176.706 176.600 -0.008 0.000 1.055 338 K CA -0.149 56.129 56.287 -0.015 0.000 1.006 338 K CB 0.961 33.455 32.500 -0.010 0.000 1.317 338 K HN 0.721 nan 8.250 nan 0.000 0.584 339 T N -2.908 111.656 114.554 0.017 0.000 3.148 339 T HA -0.018 4.344 4.350 0.021 0.000 0.253 339 T C 1.844 176.588 174.700 0.073 0.000 1.134 339 T CA 0.668 62.797 62.100 0.048 0.000 1.051 339 T CB 0.138 69.044 68.868 0.063 0.000 0.959 339 T HN 0.411 nan 8.240 nan 0.000 0.525 340 G N 2.001 110.837 108.800 0.059 0.000 2.574 340 G HA2 -0.204 3.769 3.960 0.021 0.000 0.220 340 G HA3 -0.204 3.769 3.960 0.021 0.000 0.220 340 G C 1.815 176.788 174.900 0.122 0.000 1.173 340 G CA 1.030 46.176 45.100 0.077 0.000 0.772 340 G HN 0.748 nan 8.290 nan 0.000 0.585 341 A N -0.164 122.713 122.820 0.095 0.000 1.929 341 A HA 0.219 4.552 4.320 0.021 0.000 0.216 341 A C 2.352 180.075 177.584 0.231 0.000 1.176 341 A CA 1.601 53.715 52.037 0.128 0.000 0.628 341 A CB -0.344 18.687 19.000 0.052 0.000 0.816 341 A HN 0.453 nan 8.150 nan 0.000 0.444 342 L N 0.127 121.455 121.223 0.176 0.000 2.056 342 L HA -0.132 4.221 4.340 0.021 0.000 0.207 342 L C 1.548 178.575 176.870 0.263 0.000 1.078 342 L CA 2.310 57.280 54.840 0.216 0.000 0.749 342 L CB -0.604 41.558 42.059 0.171 0.000 0.901 342 L HN 0.316 nan 8.230 nan 0.000 0.433 343 D N -0.907 119.615 120.400 0.204 0.000 2.117 343 D HA -0.247 4.406 4.640 0.021 0.000 0.197 343 D C 2.041 178.447 176.300 0.177 0.000 0.987 343 D CA 1.569 55.667 54.000 0.163 0.000 0.829 343 D CB -0.366 40.510 40.800 0.126 0.000 0.961 343 D HN 0.418 nan 8.370 nan 0.000 0.460 344 F N 0.717 120.724 119.950 0.095 0.000 2.126 344 F HA -0.227 4.313 4.527 0.021 0.000 0.299 344 F C 2.123 177.985 175.800 0.103 0.000 1.096 344 F CA 1.092 59.141 58.000 0.083 0.000 1.255 344 F CB -0.326 38.724 39.000 0.084 0.000 0.997 344 F HN -0.108 nan 8.300 nan 0.000 0.479 345 F N 1.490 121.553 119.950 0.189 0.000 2.095 345 F HA -0.180 4.360 4.527 0.022 0.000 0.298 345 F C 2.258 178.036 175.800 -0.038 0.000 1.104 345 F CA 2.106 60.154 58.000 0.081 0.000 1.232 345 F CB -0.678 38.394 39.000 0.120 0.000 0.987 345 F HN -0.145 nan 8.300 nan 0.000 0.475 346 K N 0.065 120.430 120.400 -0.058 0.000 2.057 346 K HA -0.173 4.160 4.320 0.021 0.000 0.207 346 K C 2.271 178.734 176.600 -0.229 0.000 1.049 346 K CA 1.678 57.867 56.287 -0.164 0.000 0.931 346 K CB -0.502 32.010 32.500 0.019 0.000 0.714 346 K HN 0.421 nan 8.250 nan 0.000 0.440 347 S N 0.871 116.447 115.700 -0.207 0.000 2.507 347 S HA -0.033 4.449 4.470 0.021 0.000 0.235 347 S C 1.782 176.197 174.600 -0.308 0.000 0.988 347 S CA 0.599 58.665 58.200 -0.223 0.000 0.944 347 S CB -0.315 62.767 63.200 -0.196 0.000 0.762 347 S HN 0.207 nan 8.310 nan 0.000 0.526 348 L N 0.624 121.599 121.223 -0.415 0.000 2.313 348 L HA 0.082 4.435 4.340 0.021 0.000 0.214 348 L C 0.468 177.170 176.870 -0.280 0.000 1.119 348 L CA 0.170 54.781 54.840 -0.382 0.000 0.809 348 L CB -0.804 41.005 42.059 -0.417 0.000 0.933 348 L HN 0.258 nan 8.230 nan 0.000 0.449 349 N N -0.057 118.471 118.700 -0.288 0.000 2.716 349 N HA -0.236 4.517 4.740 0.021 0.000 0.250 349 N C 0.890 176.285 175.510 -0.191 0.000 1.033 349 N CA 0.850 53.774 53.050 -0.211 0.000 0.727 349 N CB -0.765 37.637 38.487 -0.142 0.000 0.950 349 N HN 0.426 nan 8.380 nan 0.000 0.541 350 A N -0.449 122.218 122.820 -0.255 0.000 2.167 350 A HA 0.426 4.759 4.320 0.021 0.000 0.214 350 A C 1.502 179.023 177.584 -0.105 0.000 1.151 350 A CA 1.488 53.425 52.037 -0.165 0.000 0.735 350 A CB -0.213 18.688 19.000 -0.166 0.000 0.802 350 A HN 1.314 nan 8.150 nan 0.000 0.467 351 G N -0.959 107.770 108.800 -0.118 0.000 2.782 351 G HA2 -0.107 3.866 3.960 0.021 0.000 0.228 351 G HA3 -0.107 3.866 3.960 0.021 0.000 0.228 351 G C -0.361 174.534 174.900 -0.009 0.000 1.372 351 G CA 0.013 45.079 45.100 -0.057 0.000 0.862 351 G HN 0.591 nan 8.290 nan 0.000 0.547 352 E N -1.491 118.711 120.200 0.004 0.000 2.322 352 E HA 0.605 4.967 4.350 0.021 0.000 0.257 352 E C 0.539 177.120 176.600 -0.032 0.000 1.155 352 E CA -0.784 55.629 56.400 0.022 0.000 0.936 352 E CB 0.850 30.564 29.700 0.023 0.000 1.130 352 E HN 0.801 nan 8.360 nan 0.000 0.465 353 L N 2.433 123.594 121.223 -0.103 0.000 2.477 353 L HA 0.061 4.414 4.340 0.021 0.000 0.272 353 L C -0.048 176.754 176.870 -0.114 0.000 1.157 353 L CA 0.657 55.373 54.840 -0.207 0.000 0.889 353 L CB 0.094 41.869 42.059 -0.472 0.000 1.158 353 L HN 0.337 nan 8.230 nan 0.000 0.473 354 K N 6.068 126.417 120.400 -0.084 0.000 2.382 354 K HA 0.085 4.418 4.320 0.021 0.000 0.286 354 K C -0.666 175.904 176.600 -0.050 0.000 1.062 354 K CA 0.136 56.392 56.287 -0.052 0.000 1.000 354 K CB 0.156 32.633 32.500 -0.039 0.000 0.954 354 K HN 0.617 nan 8.250 nan 0.000 0.470 355 K N 2.203 122.581 120.400 -0.036 0.000 2.203 355 K HA 0.393 4.725 4.320 0.021 0.000 0.251 355 K C -0.563 176.028 176.600 -0.015 0.000 0.944 355 K CA -0.902 55.369 56.287 -0.026 0.000 0.829 355 K CB 1.865 34.353 32.500 -0.020 0.000 1.125 355 K HN 0.639 nan 8.250 nan 0.000 0.430 356 A N 1.325 124.138 122.820 -0.011 0.000 2.386 356 A HA 0.554 4.886 4.320 0.021 0.000 0.248 356 A C -0.172 177.410 177.584 -0.004 0.000 1.082 356 A CA -0.225 51.807 52.037 -0.007 0.000 0.789 356 A CB 0.377 19.374 19.000 -0.005 0.000 1.025 356 A HN 0.767 nan 8.150 nan 0.000 0.490 357 A N 1.759 124.577 122.820 -0.003 0.000 2.264 357 A HA 0.689 5.021 4.320 0.021 0.000 0.304 357 A C -2.362 175.223 177.584 0.002 0.000 1.100 357 A CA -1.678 50.359 52.037 -0.000 0.000 0.839 357 A CB -0.563 18.437 19.000 0.000 0.000 1.121 357 A HN 0.646 nan 8.150 nan 0.000 0.496 358 P HA 0.184 nan 4.420 nan 0.000 0.256 358 P C -0.115 177.189 177.300 0.006 0.000 1.173 358 P CA 0.743 63.846 63.100 0.006 0.000 0.768 358 P CB 0.142 31.846 31.700 0.007 0.000 0.758 359 A N 3.364 126.189 122.820 0.007 0.000 2.346 359 A HA 0.178 4.510 4.320 0.021 0.000 0.252 359 A C 0.393 177.982 177.584 0.010 0.000 1.089 359 A CA -0.387 51.655 52.037 0.008 0.000 0.797 359 A CB 0.021 19.027 19.000 0.010 0.000 1.047 359 A HN 0.498 nan 8.150 nan 0.000 0.494 360 D N 0.992 121.397 120.400 0.009 0.000 2.451 360 D HA 0.150 4.803 4.640 0.021 0.000 0.254 360 D C -1.545 174.761 176.300 0.011 0.000 1.204 360 D CA -1.220 52.786 54.000 0.009 0.000 0.896 360 D CB 0.703 41.507 40.800 0.007 0.000 1.136 360 D HN 0.106 nan 8.370 nan 0.000 0.499 361 P HA -0.156 nan 4.420 nan 0.000 0.217 361 P C 0.861 178.170 177.300 0.015 0.000 1.148 361 P CA 1.287 64.396 63.100 0.016 0.000 0.828 361 P CB 0.075 31.784 31.700 0.015 0.000 0.783 362 S N -2.377 113.329 115.700 0.010 0.000 2.575 362 S HA 0.377 4.860 4.470 0.021 0.000 0.215 362 S C 1.005 175.609 174.600 0.006 0.000 0.966 362 S CA -0.246 57.958 58.200 0.007 0.000 0.911 362 S CB -0.565 62.637 63.200 0.004 0.000 0.780 362 S HN 0.104 nan 8.310 nan 0.000 0.514 363 A N 2.851 125.676 122.820 0.009 0.000 2.407 363 A HA 0.582 4.915 4.320 0.021 0.000 0.248 363 A C -2.519 175.073 177.584 0.013 0.000 1.082 363 A CA -1.568 50.474 52.037 0.009 0.000 0.785 363 A CB -0.480 18.526 19.000 0.009 0.000 1.020 363 A HN 0.229 nan 8.150 nan 0.000 0.489 364 P HA 0.073 nan 4.420 nan 0.000 0.264 364 P C -0.292 177.027 177.300 0.031 0.000 1.183 364 P CA -0.075 63.036 63.100 0.019 0.000 0.763 364 P CB 0.211 31.921 31.700 0.016 0.000 0.807 365 L N 5.676 126.928 121.223 0.048 0.000 2.499 365 L HA 0.166 4.518 4.340 0.021 0.000 0.273 365 L C -0.067 176.835 176.870 0.053 0.000 1.195 365 L CA 0.323 55.197 54.840 0.058 0.000 0.882 365 L CB 0.077 42.189 42.059 0.089 0.000 1.133 365 L HN 0.218 nan 8.230 nan 0.000 0.483 366 V N 2.183 122.120 119.914 0.038 0.000 3.046 366 V HA 0.544 4.677 4.120 0.021 0.000 0.316 366 V C 0.833 176.942 176.094 0.024 0.000 1.104 366 V CA -0.488 61.830 62.300 0.031 0.000 1.006 366 V CB 1.527 33.362 31.823 0.021 0.000 1.058 366 V HN 0.802 nan 8.190 nan 0.000 0.440 367 N N 1.844 120.556 118.700 0.020 0.000 2.069 367 N HA -0.154 4.599 4.740 0.021 0.000 0.191 367 N C 1.692 177.206 175.510 0.006 0.000 1.031 367 N CA 2.553 55.612 53.050 0.015 0.000 0.852 367 N CB -0.317 38.179 38.487 0.016 0.000 1.018 367 N HN 1.003 nan 8.380 nan 0.000 0.423 368 A N 0.021 122.844 122.820 0.005 0.000 1.940 368 A HA -0.177 4.156 4.320 0.021 0.000 0.219 368 A C 2.157 179.738 177.584 -0.006 0.000 1.176 368 A CA 1.953 53.990 52.037 0.000 0.000 0.631 368 A CB -0.844 18.156 19.000 0.000 0.000 0.814 368 A HN 0.519 nan 8.150 nan 0.000 0.446 369 E N 0.366 120.565 120.200 -0.002 0.000 2.072 369 E HA -0.124 4.239 4.350 0.021 0.000 0.191 369 E C 1.695 178.283 176.600 -0.020 0.000 0.985 369 E CA 1.362 57.761 56.400 -0.003 0.000 0.801 369 E CB -0.407 29.299 29.700 0.010 0.000 0.750 369 E HN 0.649 nan 8.360 nan 0.000 0.452 370 I N 0.467 121.022 120.570 -0.025 0.000 2.127 370 I HA -0.300 3.883 4.170 0.021 0.000 0.241 370 I C 2.418 178.458 176.117 -0.130 0.000 1.075 370 I CA 1.219 62.476 61.300 -0.072 0.000 1.334 370 I CB -0.545 37.422 38.000 -0.056 0.000 1.040 370 I HN 0.206 nan 8.210 nan 0.000 0.405 371 A N 0.660 123.431 122.820 -0.081 0.000 1.940 371 A HA -0.253 4.080 4.320 0.021 0.000 0.219 371 A C 2.463 180.005 177.584 -0.070 0.000 1.176 371 A CA 1.796 53.789 52.037 -0.074 0.000 0.631 371 A CB -0.683 18.306 19.000 -0.018 0.000 0.814 371 A HN 0.371 nan 8.150 nan 0.000 0.446 372 R N -0.459 120.012 120.500 -0.048 0.000 2.073 372 R HA -0.167 4.186 4.340 0.021 0.000 0.234 372 R C 2.363 178.636 176.300 -0.045 0.000 1.134 372 R CA 1.830 57.910 56.100 -0.033 0.000 0.952 372 R CB -0.338 29.952 30.300 -0.017 0.000 0.850 372 R HN 0.694 nan 8.270 nan 0.000 0.433 373 Q N -0.225 119.538 119.800 -0.061 0.000 2.119 373 Q HA -0.111 4.241 4.340 0.021 0.000 0.201 373 Q C 2.211 178.150 176.000 -0.102 0.000 0.972 373 Q CA 1.579 57.349 55.803 -0.055 0.000 0.847 373 Q CB 0.051 28.771 28.738 -0.030 0.000 0.903 373 Q HN 0.231 nan 8.270 nan 0.000 0.433 374 V N 1.382 121.157 119.914 -0.233 0.000 2.343 374 V HA -0.271 3.861 4.120 0.021 0.000 0.247 374 V C 2.227 178.247 176.094 -0.122 0.000 1.051 374 V CA 2.106 64.221 62.300 -0.308 0.000 1.036 374 V CB -0.572 30.946 31.823 -0.509 0.000 0.654 374 V HN 0.427 nan 8.190 nan 0.000 0.451 375 E N 0.458 120.607 120.200 -0.085 0.000 2.118 375 E HA -0.227 4.136 4.350 0.021 0.000 0.195 375 E C 2.083 178.678 176.600 -0.009 0.000 0.992 375 E CA 1.349 57.731 56.400 -0.030 0.000 0.804 375 E CB -0.231 29.463 29.700 -0.011 0.000 0.741 375 E HN 0.579 nan 8.360 nan 0.000 0.458 376 A N 0.516 123.330 122.820 -0.010 0.000 2.172 376 A HA -0.029 4.304 4.320 0.021 0.000 0.216 376 A C 1.969 179.565 177.584 0.020 0.000 1.154 376 A CA 0.461 52.502 52.037 0.008 0.000 0.701 376 A CB -0.251 18.754 19.000 0.009 0.000 0.789 376 A HN 0.339 nan 8.150 nan 0.000 0.465 377 L N -0.314 120.922 121.223 0.021 0.000 2.509 377 L HA 0.166 4.519 4.340 0.021 0.000 0.222 377 L C 0.074 176.968 176.870 0.041 0.000 1.123 377 L CA -0.133 54.735 54.840 0.048 0.000 0.856 377 L CB -0.086 42.026 42.059 0.087 0.000 0.985 377 L HN 0.302 nan 8.230 nan 0.000 0.456 378 L N 0.862 122.100 121.223 0.026 0.000 2.410 378 L HA 0.108 4.461 4.340 0.021 0.000 0.273 378 L C 0.570 177.453 176.870 0.022 0.000 1.144 378 L CA 0.154 55.007 54.840 0.022 0.000 0.863 378 L CB 0.419 42.486 42.059 0.013 0.000 1.140 378 L HN 0.166 nan 8.230 nan 0.000 0.463 379 T N -0.223 114.344 114.554 0.023 0.000 2.907 379 T HA 0.434 4.796 4.350 0.021 0.000 0.290 379 T C -2.255 172.453 174.700 0.014 0.000 1.066 379 T CA -2.014 60.097 62.100 0.019 0.000 1.012 379 T CB 2.146 71.028 68.868 0.022 0.000 1.184 379 T HN 0.191 nan 8.240 nan 0.000 0.522 380 P HA 0.030 nan 4.420 nan 0.000 0.226 380 P C 0.688 177.993 177.300 0.008 0.000 1.146 380 P CA 0.798 63.899 63.100 0.002 0.000 0.773 380 P CB -0.033 31.665 31.700 -0.003 0.000 0.772 381 N N -1.731 116.979 118.700 0.016 0.000 2.214 381 N HA 0.034 4.787 4.740 0.021 0.000 0.214 381 N C -0.421 175.112 175.510 0.038 0.000 1.132 381 N CA 0.147 53.211 53.050 0.023 0.000 0.856 381 N CB 0.024 38.524 38.487 0.021 0.000 1.020 381 N HN -0.120 nan 8.380 nan 0.000 0.509 382 T N -0.440 114.135 114.554 0.035 0.000 2.902 382 T HA 0.443 4.806 4.350 0.021 0.000 0.283 382 T C -0.476 174.245 174.700 0.034 0.000 1.009 382 T CA -0.216 61.908 62.100 0.040 0.000 1.051 382 T CB 1.639 70.526 68.868 0.032 0.000 0.999 382 T HN -0.088 nan 8.240 nan 0.000 0.474 383 T N 2.095 116.666 114.554 0.028 0.000 2.841 383 T HA 0.482 4.845 4.350 0.021 0.000 0.285 383 T C -0.550 174.095 174.700 -0.093 0.000 0.991 383 T CA -0.516 61.555 62.100 -0.049 0.000 0.966 383 T CB 1.202 70.010 68.868 -0.100 0.000 0.962 383 T HN 0.327 nan 8.240 nan 0.000 0.438 384 V N 5.120 124.964 119.914 -0.115 0.000 2.350 384 V HA 0.391 4.524 4.120 0.021 0.000 0.276 384 V C -0.055 175.944 176.094 -0.158 0.000 1.028 384 V CA -0.928 61.312 62.300 -0.099 0.000 0.860 384 V CB 0.988 32.764 31.823 -0.079 0.000 0.990 384 V HN 0.727 nan 8.190 nan 0.000 0.453 385 I N 4.554 125.045 120.570 -0.132 0.000 2.337 385 I HA 0.493 4.675 4.170 0.021 0.000 0.291 385 I C 0.590 176.724 176.117 0.028 0.000 1.046 385 I CA -0.045 61.195 61.300 -0.100 0.000 1.324 385 I CB 1.024 38.896 38.000 -0.213 0.000 1.409 385 I HN 0.667 nan 8.210 nan 0.000 0.494 386 A N 5.861 128.762 122.820 0.135 0.000 2.267 386 A HA 0.503 4.836 4.320 0.021 0.000 0.315 386 A C 0.038 177.945 177.584 0.538 0.000 1.297 386 A CA -0.592 51.595 52.037 0.250 0.000 0.865 386 A CB 0.661 19.743 19.000 0.137 0.000 1.165 386 A HN 0.658 nan 8.150 nan 0.000 0.513 387 E N 1.811 122.250 120.200 0.397 0.000 2.390 387 E HA 0.315 4.678 4.350 0.021 0.000 0.261 387 E C 0.142 176.828 176.600 0.144 0.000 1.076 387 E CA 0.216 56.840 56.400 0.373 0.000 0.905 387 E CB 0.480 30.299 29.700 0.199 0.000 0.984 387 E HN 0.560 nan 8.360 nan 0.000 0.427 388 T N 2.850 117.368 114.554 -0.060 0.000 2.905 388 T HA 0.460 4.823 4.350 0.021 0.000 0.299 388 T C 0.293 174.609 174.700 -0.640 0.000 1.024 388 T CA 0.902 62.461 62.100 -0.902 0.000 1.151 388 T CB -0.098 68.446 68.868 -0.540 0.000 0.987 388 T HN 0.742 nan 8.240 nan 0.000 0.535 389 G N 3.023 111.341 108.800 -0.804 0.000 2.315 389 G HA2 -0.061 3.912 3.960 0.021 0.000 0.296 389 G HA3 -0.061 3.912 3.960 0.021 0.000 0.296 389 G C 0.201 175.071 174.900 -0.049 0.000 1.289 389 G CA -0.104 44.827 45.100 -0.282 0.000 0.996 389 G HN 0.525 nan 8.290 nan 0.000 0.487 390 D N -0.185 120.264 120.400 0.080 0.000 2.309 390 D HA 0.018 4.670 4.640 0.021 0.000 0.212 390 D C 2.455 178.913 176.300 0.264 0.000 0.968 390 D CA 1.818 55.950 54.000 0.221 0.000 0.882 390 D CB -0.027 40.840 40.800 0.112 0.000 0.918 390 D HN 0.276 nan 8.370 nan 0.000 0.503 391 S N -0.467 115.335 115.700 0.171 0.000 2.419 391 S HA -0.142 4.341 4.470 0.021 0.000 0.233 391 S C 1.396 176.203 174.600 0.345 0.000 1.016 391 S CA 0.436 58.759 58.200 0.205 0.000 0.974 391 S CB -0.240 63.058 63.200 0.163 0.000 0.786 391 S HN 0.453 nan 8.310 nan 0.000 0.492 392 W N 1.323 122.685 121.300 0.103 0.000 2.317 392 W HA -0.085 4.587 4.660 0.019 0.000 0.318 392 W C 1.799 178.254 176.519 -0.106 0.000 1.227 392 W CA 0.598 57.905 57.345 -0.064 0.000 1.269 392 W CB -1.339 27.817 29.460 -0.507 0.000 1.155 392 W HN 0.350 nan 8.180 nan 0.000 0.484 393 F N 0.017 120.156 119.950 0.315 0.000 2.234 393 F HA -0.122 4.418 4.527 0.021 0.000 0.296 393 F C 2.217 178.120 175.800 0.172 0.000 1.089 393 F CA 1.103 59.226 58.000 0.205 0.000 1.343 393 F CB -1.133 37.913 39.000 0.076 0.000 1.040 393 F HN -0.188 nan 8.300 nan 0.000 0.498 394 N N 0.760 119.646 118.700 0.310 0.000 2.069 394 N HA -0.173 4.580 4.740 0.021 0.000 0.191 394 N C 2.072 177.678 175.510 0.161 0.000 1.031 394 N CA 1.526 54.687 53.050 0.186 0.000 0.852 394 N CB -0.711 37.848 38.487 0.120 0.000 1.018 394 N HN 0.284 nan 8.380 nan 0.000 0.423 395 A N 0.807 123.735 122.820 0.180 0.000 1.902 395 A HA -0.178 4.154 4.320 0.021 0.000 0.217 395 A C 2.206 179.890 177.584 0.167 0.000 1.181 395 A CA 1.516 53.631 52.037 0.129 0.000 0.623 395 A CB -0.654 18.402 19.000 0.092 0.000 0.818 395 A HN 0.245 nan 8.150 nan 0.000 0.443 396 Q N -0.001 119.949 119.800 0.251 0.000 2.234 396 Q HA -0.097 4.256 4.340 0.021 0.000 0.206 396 Q C 1.874 178.072 176.000 0.330 0.000 0.980 396 Q CA 1.649 57.608 55.803 0.260 0.000 0.869 396 Q CB -0.262 28.631 28.738 0.259 0.000 0.912 396 Q HN 0.677 nan 8.270 nan 0.000 0.436 397 R N -1.126 119.542 120.500 0.280 0.000 2.310 397 R HA 0.200 4.553 4.340 0.021 0.000 0.202 397 R C -0.004 176.413 176.300 0.194 0.000 0.933 397 R CA -0.050 56.194 56.100 0.240 0.000 1.054 397 R CB 0.154 30.532 30.300 0.130 0.000 0.985 397 R HN 0.269 nan 8.270 nan 0.000 0.489 398 M N 1.307 121.012 119.600 0.176 0.000 2.180 398 M HA 0.139 4.632 4.480 0.021 0.000 0.358 398 M C -0.013 176.379 176.300 0.153 0.000 1.233 398 M CA -0.438 54.935 55.300 0.120 0.000 1.114 398 M CB 1.237 33.874 32.600 0.063 0.000 1.594 398 M HN -0.326 nan 8.290 nan 0.000 0.467 399 K N 3.885 124.365 120.400 0.135 0.000 2.339 399 K HA 0.373 4.706 4.320 0.021 0.000 0.286 399 K C -1.369 175.280 176.600 0.083 0.000 1.050 399 K CA 0.088 56.461 56.287 0.143 0.000 0.956 399 K CB 0.328 32.907 32.500 0.130 0.000 0.990 399 K HN 0.618 nan 8.250 nan 0.000 0.475 400 L N 7.826 129.087 121.223 0.064 0.000 2.264 400 L HA 0.416 4.769 4.340 0.021 0.000 0.289 400 L C -1.983 174.890 176.870 0.006 0.000 1.044 400 L CA -2.473 52.378 54.840 0.018 0.000 0.807 400 L CB 1.332 43.382 42.059 -0.015 0.000 1.192 400 L HN 0.581 nan 8.230 nan 0.000 0.425 401 P HA 0.015 nan 4.420 nan 0.000 0.267 401 P C -0.730 176.556 177.300 -0.023 0.000 1.200 401 P CA -0.307 62.791 63.100 -0.002 0.000 0.772 401 P CB 0.338 32.040 31.700 0.003 0.000 0.855 402 N N 1.486 120.164 118.700 -0.035 0.000 2.411 402 N HA 0.238 4.990 4.740 0.021 0.000 0.261 402 N C 1.592 177.077 175.510 -0.043 0.000 1.248 402 N CA 1.765 54.780 53.050 -0.058 0.000 0.885 402 N CB -0.259 38.186 38.487 -0.070 0.000 1.062 402 N HN 0.740 nan 8.380 nan 0.000 0.471 403 G N 0.219 108.992 108.800 -0.045 0.000 2.284 403 G HA2 -0.201 3.772 3.960 0.021 0.000 0.216 403 G HA3 -0.201 3.772 3.960 0.021 0.000 0.216 403 G C 0.235 175.129 174.900 -0.009 0.000 1.009 403 G CA 0.064 45.148 45.100 -0.026 0.000 0.625 403 G HN 0.896 nan 8.290 nan 0.000 0.501 404 A N 1.237 124.050 122.820 -0.010 0.000 2.462 404 A HA 0.668 5.001 4.320 0.021 0.000 0.243 404 A C 0.613 178.194 177.584 -0.005 0.000 1.076 404 A CA 0.362 52.397 52.037 -0.003 0.000 0.773 404 A CB 0.299 19.295 19.000 -0.006 0.000 1.010 404 A HN 0.423 nan 8.150 nan 0.000 0.493 405 R N 1.149 121.649 120.500 -0.000 0.000 2.711 405 R HA 0.622 4.975 4.340 0.021 0.000 0.284 405 R C -1.309 174.947 176.300 -0.074 0.000 0.968 405 R CA -0.724 55.375 56.100 -0.002 0.000 0.924 405 R CB 1.583 31.913 30.300 0.050 0.000 1.162 405 R HN 0.420 nan 8.270 nan 0.000 0.465 406 V N 2.351 122.194 119.914 -0.118 0.000 2.495 406 V HA 0.311 4.444 4.120 0.021 0.000 0.298 406 V C -0.200 175.735 176.094 -0.265 0.000 1.031 406 V CA -0.828 61.316 62.300 -0.261 0.000 0.871 406 V CB 2.193 33.772 31.823 -0.406 0.000 0.988 406 V HN 0.534 nan 8.190 nan 0.000 0.432 407 E N 3.350 123.398 120.200 -0.253 0.000 2.133 407 E HA 0.489 4.851 4.350 0.021 0.000 0.274 407 E C -1.601 174.978 176.600 -0.034 0.000 0.930 407 E CA -0.417 55.942 56.400 -0.068 0.000 0.770 407 E CB 2.113 31.840 29.700 0.045 0.000 1.104 407 E HN 0.532 nan 8.360 nan 0.000 0.403 408 Y N 0.443 120.726 120.300 -0.029 0.000 2.485 408 Y HA 0.215 4.777 4.550 0.021 0.000 0.345 408 Y C 0.710 176.364 175.900 -0.410 0.000 0.998 408 Y CA -0.886 57.096 58.100 -0.198 0.000 1.059 408 Y CB 1.752 39.972 38.460 -0.399 0.000 1.234 408 Y HN 0.412 nan 8.280 nan 0.000 0.461 409 E N 3.638 123.571 120.200 -0.445 0.000 3.351 409 E HA 0.198 4.561 4.350 0.021 0.000 0.220 409 E C 0.162 176.662 176.600 -0.167 0.000 1.150 409 E CA 0.053 56.086 56.400 -0.612 0.000 1.359 409 E CB 0.133 28.934 29.700 -1.499 0.000 1.365 409 E HN 0.823 nan 8.360 nan 0.000 0.434 410 M N 0.449 119.905 119.600 -0.239 0.000 2.558 410 M HA -0.066 4.427 4.480 0.021 0.000 0.255 410 M C 1.855 178.110 176.300 -0.076 0.000 1.113 410 M CA 0.750 55.861 55.300 -0.316 0.000 1.097 410 M CB 0.305 32.361 32.600 -0.906 0.000 1.426 410 M HN 0.151 nan 8.290 nan 0.000 0.488 411 Q N 0.001 119.787 119.800 -0.025 0.000 2.200 411 Q HA -0.085 4.268 4.340 0.021 0.000 0.197 411 Q C 1.764 177.880 176.000 0.193 0.000 0.953 411 Q CA 1.433 57.269 55.803 0.055 0.000 0.851 411 Q CB -0.224 28.548 28.738 0.057 0.000 0.938 411 Q HN 0.619 nan 8.270 nan 0.000 0.488 412 W N 0.455 121.747 121.300 -0.014 0.000 2.444 412 W HA 0.108 4.777 4.660 0.014 0.000 0.308 412 W C 0.519 177.087 176.519 0.082 0.000 1.183 412 W CA 1.425 58.797 57.345 0.046 0.000 1.340 412 W CB 0.019 29.523 29.460 0.074 0.000 1.138 412 W HN 0.361 nan 8.180 nan 0.000 0.510 413 G N 1.434 110.364 108.800 0.218 0.000 2.314 413 G HA2 -0.322 3.651 3.960 0.021 0.000 0.292 413 G HA3 -0.322 3.651 3.960 0.021 0.000 0.292 413 G C -0.239 174.691 174.900 0.049 0.000 1.059 413 G CA 0.343 45.555 45.100 0.188 0.000 0.982 413 G HN 0.570 nan 8.290 nan 0.000 0.505 414 H N 0.940 120.022 119.070 0.021 0.000 2.846 414 H HA 0.375 4.942 4.556 0.020 0.000 0.278 414 H C 1.437 176.801 175.328 0.060 0.000 1.117 414 H CA -0.231 55.840 56.048 0.039 0.000 1.406 414 H CB 0.043 29.994 29.762 0.314 0.000 1.445 414 H HN 0.645 nan 8.280 nan 0.000 0.469 415 I N 1.332 121.899 120.570 -0.004 0.000 2.775 415 I HA 0.198 4.380 4.170 0.021 0.000 0.290 415 I C 1.171 177.419 176.117 0.219 0.000 1.203 415 I CA 0.929 62.263 61.300 0.056 0.000 1.433 415 I CB 0.516 38.458 38.000 -0.098 0.000 1.354 415 I HN 0.751 nan 8.210 nan 0.000 0.579 416 G N 4.786 113.700 108.800 0.190 0.000 2.234 416 G HA2 -0.336 3.637 3.960 0.021 0.000 0.235 416 G HA3 -0.336 3.637 3.960 0.021 0.000 0.235 416 G C 0.382 175.313 174.900 0.050 0.000 0.997 416 G CA 0.456 45.648 45.100 0.153 0.000 0.623 416 G HN 1.099 nan 8.290 nan 0.000 0.514 417 W N 2.845 124.005 121.300 -0.233 0.000 2.321 417 W HA -0.164 4.509 4.660 0.021 0.000 0.306 417 W C 2.555 178.909 176.519 -0.275 0.000 1.217 417 W CA 3.594 60.526 57.345 -0.688 0.000 1.257 417 W CB -0.590 28.477 29.460 -0.655 0.000 1.145 417 W HN 0.719 nan 8.180 nan 0.000 0.509 418 S N -0.031 115.435 115.700 -0.390 0.000 2.400 418 S HA -0.232 4.251 4.470 0.021 0.000 0.232 418 S C 1.694 175.991 174.600 -0.505 0.000 1.025 418 S CA 1.759 59.493 58.200 -0.777 0.000 0.993 418 S CB -1.111 61.981 63.200 -0.180 0.000 0.808 418 S HN 0.211 nan 8.310 nan 0.000 0.478 419 V N 3.494 123.260 119.914 -0.246 0.000 2.255 419 V HA -0.024 4.109 4.120 0.021 0.000 0.243 419 V C -0.161 175.874 176.094 -0.097 0.000 1.038 419 V CA 1.744 63.980 62.300 -0.106 0.000 1.008 419 V CB -1.564 30.220 31.823 -0.065 0.000 0.645 419 V HN 0.422 nan 8.190 nan 0.000 0.449 420 P HA -0.078 nan 4.420 nan 0.000 0.219 420 P C 1.579 178.858 177.300 -0.035 0.000 1.150 420 P CA 1.898 65.008 63.100 0.017 0.000 0.814 420 P CB -0.004 31.745 31.700 0.082 0.000 0.787 421 A N 0.948 123.582 122.820 -0.311 0.000 1.902 421 A HA -0.072 4.261 4.320 0.021 0.000 0.217 421 A C 2.501 179.958 177.584 -0.212 0.000 1.181 421 A CA 2.187 53.998 52.037 -0.376 0.000 0.623 421 A CB -1.546 16.809 19.000 -1.074 0.000 0.818 421 A HN 0.220 nan 8.150 nan 0.000 0.443 422 A N -1.102 121.572 122.820 -0.244 0.000 1.933 422 A HA -0.013 4.320 4.320 0.021 0.000 0.218 422 A C 2.009 179.643 177.584 0.083 0.000 1.175 422 A CA 1.610 53.600 52.037 -0.079 0.000 0.628 422 A CB -0.703 18.248 19.000 -0.082 0.000 0.814 422 A HN 0.717 nan 8.150 nan 0.000 0.444 423 F N 1.295 121.220 119.950 -0.041 0.000 2.046 423 F HA -0.059 4.480 4.527 0.020 0.000 0.297 423 F C 2.297 178.137 175.800 0.067 0.000 1.123 423 F CA 1.698 59.706 58.000 0.012 0.000 1.199 423 F CB -0.963 38.031 39.000 -0.010 0.000 0.972 423 F HN 0.175 nan 8.300 nan 0.000 0.474 424 G N -1.356 107.312 108.800 -0.220 0.000 2.418 424 G HA2 -0.357 3.616 3.960 0.021 0.000 0.217 424 G HA3 -0.357 3.616 3.960 0.021 0.000 0.217 424 G C 1.660 176.562 174.900 0.003 0.000 1.158 424 G CA 0.974 45.923 45.100 -0.250 0.000 0.771 424 G HN 0.527 nan 8.290 nan 0.000 0.545 425 Y N 1.873 122.119 120.300 -0.091 0.000 2.145 425 Y HA -0.016 4.546 4.550 0.021 0.000 0.286 425 Y C 2.963 178.802 175.900 -0.102 0.000 1.145 425 Y CA 1.610 59.661 58.100 -0.082 0.000 1.148 425 Y CB -0.278 38.144 38.460 -0.064 0.000 0.981 425 Y HN 0.247 nan 8.280 nan 0.000 0.507 426 A N -0.947 121.928 122.820 0.091 0.000 1.972 426 A HA -0.138 4.195 4.320 0.021 0.000 0.219 426 A C 2.287 179.806 177.584 -0.108 0.000 1.169 426 A CA 1.767 53.820 52.037 0.027 0.000 0.635 426 A CB -1.227 17.817 19.000 0.074 0.000 0.810 426 A HN 0.345 nan 8.150 nan 0.000 0.446 427 V N -0.437 119.355 119.914 -0.204 0.000 2.427 427 V HA -0.146 3.987 4.120 0.021 0.000 0.248 427 V C 2.617 178.553 176.094 -0.263 0.000 1.051 427 V CA 1.936 64.064 62.300 -0.286 0.000 1.048 427 V CB -0.953 30.615 31.823 -0.426 0.000 0.666 427 V HN 0.621 nan 8.190 nan 0.000 0.456 428 G N -1.084 107.552 108.800 -0.274 0.000 2.603 428 G HA2 0.273 4.246 3.960 0.021 0.000 0.214 428 G HA3 0.273 4.246 3.960 0.021 0.000 0.214 428 G C 0.710 175.358 174.900 -0.420 0.000 1.140 428 G CA 0.744 45.538 45.100 -0.509 0.000 0.800 428 G HN 0.638 nan 8.290 nan 0.000 0.533 429 A N 0.448 123.036 122.820 -0.386 0.000 3.355 429 A HA 0.638 4.971 4.320 0.021 0.000 0.290 429 A C -1.628 175.875 177.584 -0.134 0.000 0.973 429 A CA -0.720 51.136 52.037 -0.302 0.000 0.933 429 A CB 0.974 19.679 19.000 -0.491 0.000 1.138 429 A HN 0.041 nan 8.150 nan 0.000 0.490 430 P HA -0.157 nan 4.420 nan 0.000 0.223 430 P C 1.299 178.595 177.300 -0.007 0.000 1.151 430 P CA 1.186 64.268 63.100 -0.029 0.000 0.787 430 P CB 0.251 31.942 31.700 -0.016 0.000 0.788 431 E N 0.499 120.688 120.200 -0.019 0.000 2.418 431 E HA -0.090 4.273 4.350 0.021 0.000 0.197 431 E C 0.483 177.089 176.600 0.011 0.000 1.026 431 E CA 0.512 56.909 56.400 -0.005 0.000 0.862 431 E CB -0.241 29.450 29.700 -0.015 0.000 0.799 431 E HN 0.277 nan 8.360 nan 0.000 0.518 432 R N 0.940 121.453 120.500 0.023 0.000 2.532 432 R HA 0.353 4.706 4.340 0.021 0.000 0.272 432 R C 0.286 176.625 176.300 0.064 0.000 1.032 432 R CA -0.780 55.352 56.100 0.053 0.000 1.089 432 R CB 1.166 31.525 30.300 0.099 0.000 1.098 432 R HN -0.028 nan 8.270 nan 0.000 0.526 433 R N 2.256 122.793 120.500 0.062 0.000 2.291 433 R HA 0.050 4.403 4.340 0.021 0.000 0.333 433 R C -0.922 175.423 176.300 0.076 0.000 1.082 433 R CA -0.103 56.035 56.100 0.063 0.000 0.948 433 R CB 0.181 30.515 30.300 0.056 0.000 1.009 433 R HN 0.485 nan 8.270 nan 0.000 0.460 434 N N 6.108 124.856 118.700 0.080 0.000 2.437 434 N HA 0.259 5.012 4.740 0.021 0.000 0.259 434 N C -0.662 174.882 175.510 0.057 0.000 0.983 434 N CA -0.228 52.870 53.050 0.079 0.000 0.937 434 N CB 1.473 40.033 38.487 0.121 0.000 1.122 434 N HN 0.522 nan 8.380 nan 0.000 0.499 435 I N 2.159 122.759 120.570 0.050 0.000 2.404 435 I HA 0.301 4.484 4.170 0.021 0.000 0.293 435 I C -0.498 175.661 176.117 0.069 0.000 0.992 435 I CA -0.994 60.366 61.300 0.100 0.000 1.149 435 I CB 1.864 39.974 38.000 0.182 0.000 1.315 435 I HN 0.172 nan 8.210 nan 0.000 0.446 436 L N 7.565 128.844 121.223 0.092 0.000 2.325 436 L HA 0.547 4.900 4.340 0.021 0.000 0.281 436 L C -0.984 175.981 176.870 0.159 0.000 1.004 436 L CA -0.195 54.687 54.840 0.070 0.000 0.823 436 L CB 1.379 43.455 42.059 0.029 0.000 1.236 436 L HN 0.564 nan 8.230 nan 0.000 0.415 437 M N 6.124 125.809 119.600 0.143 0.000 2.047 437 M HA 0.478 4.970 4.480 0.021 0.000 0.342 437 M C -1.362 175.009 176.300 0.118 0.000 1.058 437 M CA -0.489 54.906 55.300 0.158 0.000 0.991 437 M CB 1.503 34.175 32.600 0.120 0.000 1.474 437 M HN 0.523 nan 8.290 nan 0.000 0.419 438 V N 3.851 123.817 119.914 0.087 0.000 2.760 438 V HA 0.830 4.962 4.120 0.021 0.000 0.309 438 V C -0.020 176.074 176.094 -0.001 0.000 1.077 438 V CA -0.346 61.996 62.300 0.071 0.000 0.910 438 V CB 2.157 34.052 31.823 0.120 0.000 1.008 438 V HN 0.873 nan 8.190 nan 0.000 0.424 439 G N 3.581 112.382 108.800 0.002 0.000 2.569 439 G HA2 0.282 4.255 3.960 0.021 0.000 0.249 439 G HA3 0.282 4.255 3.960 0.021 0.000 0.249 439 G C 0.662 175.500 174.900 -0.104 0.000 1.216 439 G CA 0.432 45.502 45.100 -0.049 0.000 0.845 439 G HN 0.963 nan 8.290 nan 0.000 0.568 440 D N 0.583 120.857 120.400 -0.210 0.000 2.117 440 D HA -0.125 4.527 4.640 0.021 0.000 0.197 440 D C 2.238 178.478 176.300 -0.099 0.000 0.987 440 D CA 1.510 55.290 54.000 -0.367 0.000 0.829 440 D CB -1.029 39.539 40.800 -0.386 0.000 0.961 440 D HN 0.482 nan 8.370 nan 0.000 0.460 441 G N 0.099 108.926 108.800 0.045 0.000 2.418 441 G HA2 -0.253 3.720 3.960 0.021 0.000 0.217 441 G HA3 -0.253 3.720 3.960 0.021 0.000 0.217 441 G C 1.867 176.873 174.900 0.177 0.000 1.158 441 G CA 1.193 46.435 45.100 0.237 0.000 0.771 441 G HN 0.380 nan 8.290 nan 0.000 0.545 442 S N 0.125 115.885 115.700 0.101 0.000 2.371 442 S HA -0.030 4.453 4.470 0.021 0.000 0.224 442 S C 1.872 176.540 174.600 0.113 0.000 1.029 442 S CA 0.722 58.970 58.200 0.081 0.000 0.978 442 S CB -0.368 62.872 63.200 0.067 0.000 0.833 442 S HN 0.366 nan 8.310 nan 0.000 0.466 443 F N 2.682 122.605 119.950 -0.046 0.000 2.154 443 F HA -0.207 4.334 4.527 0.022 0.000 0.301 443 F C 2.322 178.132 175.800 0.017 0.000 1.087 443 F CA 1.547 59.530 58.000 -0.028 0.000 1.274 443 F CB -0.377 38.549 39.000 -0.124 0.000 1.009 443 F HN 0.225 nan 8.300 nan 0.000 0.485 444 Q N -0.361 119.432 119.800 -0.012 0.000 2.291 444 Q HA -0.173 4.180 4.340 0.021 0.000 0.205 444 Q C 2.085 178.140 176.000 0.092 0.000 0.970 444 Q CA 1.239 56.975 55.803 -0.111 0.000 0.876 444 Q CB -0.228 28.345 28.738 -0.276 0.000 0.935 444 Q HN 0.419 nan 8.270 nan 0.000 0.455 445 L N -0.240 121.032 121.223 0.082 0.000 2.141 445 L HA -0.108 4.244 4.340 0.021 0.000 0.209 445 L C 1.990 178.932 176.870 0.120 0.000 1.094 445 L CA 1.762 56.684 54.840 0.136 0.000 0.763 445 L CB -0.066 42.097 42.059 0.173 0.000 0.908 445 L HN 0.279 nan 8.230 nan 0.000 0.437 446 T N -5.895 108.672 114.554 0.022 0.000 3.262 446 T HA 0.370 4.733 4.350 0.021 0.000 0.300 446 T C 1.519 176.124 174.700 -0.158 0.000 0.959 446 T CA 0.213 62.306 62.100 -0.011 0.000 0.936 446 T CB 0.112 68.995 68.868 0.025 0.000 1.169 446 T HN 0.059 nan 8.240 nan 0.000 0.532 447 A N 2.980 125.629 122.820 -0.285 0.000 1.971 447 A HA -0.270 4.063 4.320 0.021 0.000 0.222 447 A C 2.483 179.965 177.584 -0.169 0.000 1.182 447 A CA 2.140 53.845 52.037 -0.553 0.000 0.649 447 A CB -0.723 18.094 19.000 -0.306 0.000 0.818 447 A HN 0.725 nan 8.150 nan 0.000 0.458 448 Q N -0.661 119.098 119.800 -0.068 0.000 2.297 448 Q HA -0.219 4.133 4.340 0.021 0.000 0.208 448 Q C 1.306 177.025 176.000 -0.469 0.000 0.981 448 Q CA 1.825 57.479 55.803 -0.248 0.000 0.876 448 Q CB -0.495 28.182 28.738 -0.103 0.000 0.921 448 Q HN 0.605 nan 8.270 nan 0.000 0.446 449 E N 0.867 120.879 120.200 -0.314 0.000 2.409 449 E HA -0.033 4.330 4.350 0.021 0.000 0.198 449 E C 1.845 178.195 176.600 -0.417 0.000 1.024 449 E CA 0.367 56.544 56.400 -0.372 0.000 0.861 449 E CB -0.090 29.462 29.700 -0.247 0.000 0.788 449 E HN 0.235 nan 8.360 nan 0.000 0.521 450 V N 0.215 119.943 119.914 -0.310 0.000 2.490 450 V HA -0.271 3.861 4.120 0.021 0.000 0.250 450 V C 2.208 178.122 176.094 -0.299 0.000 1.061 450 V CA 1.601 63.814 62.300 -0.144 0.000 1.064 450 V CB -0.746 31.194 31.823 0.195 0.000 0.670 450 V HN 0.381 nan 8.190 nan 0.000 0.461 451 A N -0.606 121.765 122.820 -0.748 0.000 1.978 451 A HA -0.233 4.099 4.320 0.021 0.000 0.220 451 A C 2.182 179.572 177.584 -0.323 0.000 1.170 451 A CA 1.503 53.176 52.037 -0.606 0.000 0.636 451 A CB -0.333 18.157 19.000 -0.850 0.000 0.810 451 A HN 0.545 nan 8.150 nan 0.000 0.448 452 Q N -0.715 118.813 119.800 -0.453 0.000 2.172 452 Q HA -0.027 4.326 4.340 0.021 0.000 0.200 452 Q C 2.101 177.956 176.000 -0.241 0.000 0.964 452 Q CA 1.266 56.782 55.803 -0.478 0.000 0.855 452 Q CB -0.477 27.624 28.738 -1.062 0.000 0.918 452 Q HN 0.792 nan 8.270 nan 0.000 0.444 453 M N -0.068 119.427 119.600 -0.175 0.000 2.117 453 M HA -0.153 4.339 4.480 0.021 0.000 0.262 453 M C 2.253 178.619 176.300 0.110 0.000 1.065 453 M CA 1.190 56.578 55.300 0.147 0.000 1.114 453 M CB -0.400 32.289 32.600 0.149 0.000 1.361 453 M HN -0.036 nan 8.290 nan 0.000 0.408 454 V N 0.165 120.110 119.914 0.052 0.000 2.295 454 V HA -0.284 3.849 4.120 0.021 0.000 0.246 454 V C 2.404 178.540 176.094 0.071 0.000 1.049 454 V CA 2.005 64.350 62.300 0.075 0.000 1.024 454 V CB -0.879 31.000 31.823 0.093 0.000 0.648 454 V HN 0.473 nan 8.190 nan 0.000 0.447 455 R N 0.016 120.544 120.500 0.047 0.000 2.083 455 R HA -0.123 4.230 4.340 0.021 0.000 0.237 455 R C 1.859 178.215 176.300 0.094 0.000 1.137 455 R CA 1.639 57.776 56.100 0.061 0.000 0.951 455 R CB -0.181 30.142 30.300 0.038 0.000 0.851 455 R HN 0.459 nan 8.270 nan 0.000 0.434 456 L N 0.962 122.267 121.223 0.137 0.000 2.629 456 L HA 0.162 4.514 4.340 0.021 0.000 0.230 456 L C -0.058 176.882 176.870 0.116 0.000 1.151 456 L CA 0.093 55.019 54.840 0.144 0.000 0.924 456 L CB 0.012 42.196 42.059 0.209 0.000 1.137 456 L HN 0.186 nan 8.230 nan 0.000 0.457 457 K N 0.843 121.305 120.400 0.103 0.000 3.148 457 K HA -0.170 4.163 4.320 0.021 0.000 0.267 457 K C -0.500 176.151 176.600 0.084 0.000 0.996 457 K CA 0.470 56.807 56.287 0.084 0.000 0.737 457 K CB -1.768 30.772 32.500 0.067 0.000 1.308 457 K HN 0.322 nan 8.250 nan 0.000 0.470 458 L N 0.640 121.928 121.223 0.108 0.000 2.276 458 L HA 0.260 4.612 4.340 0.021 0.000 0.286 458 L C -1.601 175.320 176.870 0.086 0.000 1.061 458 L CA -2.257 52.643 54.840 0.100 0.000 0.807 458 L CB 0.707 42.848 42.059 0.137 0.000 1.177 458 L HN -0.126 nan 8.230 nan 0.000 0.429 459 P HA 0.056 nan 4.420 nan 0.000 0.237 459 P C -0.171 177.157 177.300 0.047 0.000 1.723 459 P CA -0.082 63.049 63.100 0.051 0.000 0.882 459 P CB -0.145 31.580 31.700 0.042 0.000 1.810 460 V N 1.481 121.431 119.914 0.060 0.000 2.585 460 V HA 0.027 4.159 4.120 0.021 0.000 0.296 460 V C 0.986 177.081 176.094 0.003 0.000 1.035 460 V CA 0.074 62.404 62.300 0.050 0.000 1.084 460 V CB 0.273 32.142 31.823 0.078 0.000 0.953 460 V HN 0.174 nan 8.190 nan 0.000 0.483 461 I N 6.286 126.838 120.570 -0.030 0.000 2.304 461 I HA 0.374 4.557 4.170 0.021 0.000 0.291 461 I C -0.146 175.837 176.117 -0.224 0.000 1.018 461 I CA -0.013 61.196 61.300 -0.152 0.000 1.260 461 I CB 0.744 38.650 38.000 -0.157 0.000 1.390 461 I HN 0.440 nan 8.210 nan 0.000 0.475 462 I N 6.605 127.006 120.570 -0.282 0.000 2.330 462 I HA 0.265 4.447 4.170 0.021 0.000 0.289 462 I C -0.721 175.158 176.117 -0.397 0.000 1.001 462 I CA -0.442 60.729 61.300 -0.215 0.000 1.193 462 I CB 0.789 38.741 38.000 -0.081 0.000 1.345 462 I HN 0.363 nan 8.210 nan 0.000 0.461 463 F N 6.737 126.662 119.950 -0.040 0.000 2.335 463 F HA 0.233 4.772 4.527 0.021 0.000 0.365 463 F C 0.185 175.910 175.800 -0.125 0.000 1.122 463 F CA -0.515 57.446 58.000 -0.065 0.000 1.151 463 F CB 0.642 39.623 39.000 -0.033 0.000 1.282 463 F HN 0.311 nan 8.300 nan 0.000 0.513 464 L N 6.142 127.300 121.223 -0.109 0.000 2.295 464 L HA 0.325 4.678 4.340 0.021 0.000 0.288 464 L C -0.483 176.240 176.870 -0.246 0.000 1.079 464 L CA -0.284 54.378 54.840 -0.297 0.000 0.830 464 L CB 0.085 41.809 42.059 -0.559 0.000 1.200 464 L HN 0.342 nan 8.230 nan 0.000 0.438 465 I N 5.344 125.804 120.570 -0.183 0.000 2.329 465 I HA 0.097 4.279 4.170 0.021 0.000 0.295 465 I C 0.589 176.574 176.117 -0.221 0.000 1.109 465 I CA -0.100 61.115 61.300 -0.141 0.000 1.297 465 I CB -0.191 37.775 38.000 -0.056 0.000 1.433 465 I HN 0.521 nan 8.210 nan 0.000 0.509 466 N N 6.480 125.007 118.700 -0.288 0.000 2.767 466 N HA 0.067 4.820 4.740 0.021 0.000 0.238 466 N C 0.428 175.874 175.510 -0.106 0.000 1.083 466 N CA -0.193 52.688 53.050 -0.282 0.000 0.964 466 N CB 0.166 38.355 38.487 -0.497 0.000 1.252 466 N HN 0.447 nan 8.380 nan 0.000 0.512 467 N N 2.707 121.398 118.700 -0.016 0.000 2.273 467 N HA -0.010 4.743 4.740 0.021 0.000 0.231 467 N C -0.441 175.158 175.510 0.148 0.000 1.134 467 N CA -0.575 52.512 53.050 0.063 0.000 0.856 467 N CB -0.573 37.936 38.487 0.036 0.000 1.068 467 N HN 0.320 nan 8.380 nan 0.000 0.510 468 Y N 0.543 120.830 120.300 -0.021 0.000 3.057 468 Y HA -0.023 4.540 4.550 0.022 0.000 0.192 468 Y C 0.358 176.226 175.900 -0.053 0.000 1.448 468 Y CA 0.780 58.873 58.100 -0.011 0.000 1.065 468 Y CB -1.300 37.172 38.460 0.020 0.000 1.369 468 Y HN 0.700 nan 8.280 nan 0.000 0.460 469 G N 0.546 109.273 108.800 -0.121 0.000 2.369 469 G HA2 0.174 4.146 3.960 0.021 0.000 0.295 469 G HA3 0.174 4.146 3.960 0.021 0.000 0.295 469 G C -1.451 173.408 174.900 -0.068 0.000 1.298 469 G CA -0.647 44.288 45.100 -0.276 0.000 0.940 469 G HN 0.266 nan 8.290 nan 0.000 0.536 470 Y N 2.011 122.270 120.300 -0.067 0.000 2.636 470 Y HA 0.406 4.969 4.550 0.022 0.000 0.334 470 Y C 2.208 178.091 175.900 -0.029 0.000 1.286 470 Y CA -0.033 58.044 58.100 -0.037 0.000 1.688 470 Y CB -0.154 38.300 38.460 -0.010 0.000 1.662 470 Y HN 0.483 nan 8.280 nan 0.000 0.465 471 T N 1.596 116.215 114.554 0.109 0.000 2.746 471 T HA -0.210 4.152 4.350 0.021 0.000 0.267 471 T C 2.184 176.916 174.700 0.052 0.000 1.039 471 T CA 1.401 63.533 62.100 0.054 0.000 1.142 471 T CB -0.158 68.727 68.868 0.029 0.000 0.866 471 T HN 0.692 nan 8.240 nan 0.000 0.444 472 I N 0.697 121.298 120.570 0.052 0.000 2.264 472 I HA -0.221 3.961 4.170 0.021 0.000 0.248 472 I C 2.447 178.611 176.117 0.077 0.000 1.111 472 I CA 1.682 63.018 61.300 0.060 0.000 1.382 472 I CB -0.017 37.998 38.000 0.026 0.000 1.060 472 I HN 0.146 nan 8.210 nan 0.000 0.418 473 E N 0.094 120.344 120.200 0.082 0.000 2.072 473 E HA -0.149 4.214 4.350 0.021 0.000 0.191 473 E C 2.092 178.762 176.600 0.116 0.000 0.985 473 E CA 1.266 57.731 56.400 0.109 0.000 0.801 473 E CB -0.175 29.619 29.700 0.157 0.000 0.750 473 E HN 0.380 nan 8.360 nan 0.000 0.452 474 V N 0.568 120.537 119.914 0.091 0.000 2.392 474 V HA -0.264 3.869 4.120 0.021 0.000 0.249 474 V C 1.924 178.026 176.094 0.013 0.000 1.059 474 V CA 1.500 63.820 62.300 0.033 0.000 1.051 474 V CB -0.387 31.438 31.823 0.004 0.000 0.658 474 V HN 0.380 nan 8.190 nan 0.000 0.455 475 M N -1.654 117.958 119.600 0.021 0.000 2.556 475 M HA 0.180 4.673 4.480 0.021 0.000 0.245 475 M C 1.743 178.045 176.300 0.004 0.000 1.128 475 M CA 1.107 56.407 55.300 -0.000 0.000 1.069 475 M CB -0.490 32.101 32.600 -0.016 0.000 1.469 475 M HN 0.317 nan 8.290 nan 0.000 0.494 476 I N -1.605 118.986 120.570 0.035 0.000 2.681 476 I HA -0.050 4.132 4.170 0.021 0.000 0.247 476 I C 0.405 176.594 176.117 0.119 0.000 1.091 476 I CA 0.526 61.844 61.300 0.031 0.000 1.442 476 I CB 0.282 38.300 38.000 0.031 0.000 1.219 476 I HN 0.223 nan 8.210 nan 0.000 0.451 477 H N 0.165 119.258 119.070 0.039 0.000 3.188 477 H HA 0.285 4.854 4.556 0.022 0.000 0.325 477 H C -1.567 173.843 175.328 0.136 0.000 1.033 477 H CA -0.834 55.255 56.048 0.069 0.000 1.443 477 H CB 1.008 30.811 29.762 0.069 0.000 1.968 477 H HN -0.071 nan 8.280 nan 0.000 0.449 478 D N 2.676 122.860 120.400 -0.360 0.000 2.264 478 D HA 0.627 5.280 4.640 0.021 0.000 0.249 478 D C 0.226 176.283 176.300 -0.405 0.000 1.070 478 D CA 0.879 54.723 54.000 -0.261 0.000 0.912 478 D CB 1.410 42.090 40.800 -0.200 0.000 1.193 478 D HN 0.848 nan 8.370 nan 0.000 0.427 479 G N 1.757 110.231 108.800 -0.543 0.000 2.495 479 G HA2 0.301 4.274 3.960 0.021 0.000 0.294 479 G HA3 0.301 4.274 3.960 0.021 0.000 0.294 479 G C -2.346 171.979 174.900 -0.958 0.000 1.397 479 G CA -0.856 43.675 45.100 -0.948 0.000 0.790 479 G HN 0.263 nan 8.290 nan 0.000 0.486 480 P HA -0.036 nan 4.420 nan 0.000 0.222 480 P C 1.169 178.277 177.300 -0.319 0.000 1.147 480 P CA 1.103 63.965 63.100 -0.398 0.000 0.790 480 P CB -0.147 31.422 31.700 -0.219 0.000 0.780 481 Y N -1.932 118.362 120.300 -0.009 0.000 2.616 481 Y HA 0.098 4.662 4.550 0.023 0.000 0.296 481 Y C 1.398 177.318 175.900 0.033 0.000 1.154 481 Y CA 0.027 58.142 58.100 0.025 0.000 1.325 481 Y CB -1.989 36.513 38.460 0.070 0.000 1.007 481 Y HN -0.080 nan 8.280 nan 0.000 0.542 482 N N 0.274 118.984 118.700 0.016 0.000 2.336 482 N HA -0.028 4.725 4.740 0.021 0.000 0.189 482 N C -0.650 174.642 175.510 -0.362 0.000 1.113 482 N CA 0.209 53.265 53.050 0.010 0.000 0.858 482 N CB -0.138 38.375 38.487 0.044 0.000 0.970 482 N HN 0.353 nan 8.380 nan 0.000 0.471 483 N N 1.178 119.670 118.700 -0.347 0.000 2.498 483 N HA 0.317 5.070 4.740 0.021 0.000 0.287 483 N C 0.202 175.457 175.510 -0.427 0.000 1.097 483 N CA -0.301 52.490 53.050 -0.430 0.000 0.973 483 N CB 1.838 40.130 38.487 -0.326 0.000 1.153 483 N HN 0.172 nan 8.380 nan 0.000 0.472 484 I N -2.558 117.738 120.570 -0.458 0.000 3.108 484 I HA 0.593 4.776 4.170 0.021 0.000 0.312 484 I C -0.172 175.916 176.117 -0.048 0.000 1.095 484 I CA -1.259 59.883 61.300 -0.263 0.000 1.000 484 I CB 1.881 39.699 38.000 -0.304 0.000 1.229 484 I HN 0.060 nan 8.210 nan 0.000 0.454 485 K N 3.120 123.564 120.400 0.074 0.000 2.349 485 K HA 0.184 4.517 4.320 0.021 0.000 0.289 485 K C -0.385 176.364 176.600 0.247 0.000 1.064 485 K CA 0.117 56.529 56.287 0.209 0.000 0.947 485 K CB 0.154 32.801 32.500 0.245 0.000 1.007 485 K HN 0.677 nan 8.250 nan 0.000 0.478 486 N N 3.707 122.604 118.700 0.328 0.000 2.454 486 N HA 0.090 4.843 4.740 0.021 0.000 0.254 486 N C -1.077 174.544 175.510 0.186 0.000 1.228 486 N CA 0.068 53.244 53.050 0.209 0.000 0.900 486 N CB 0.347 38.868 38.487 0.057 0.000 1.089 486 N HN 0.345 nan 8.380 nan 0.000 0.449 487 W N 0.568 121.608 121.300 -0.433 0.000 2.655 487 W HA 0.254 4.927 4.660 0.021 0.000 0.358 487 W C -0.038 176.095 176.519 -0.644 0.000 1.100 487 W CA -0.855 56.124 57.345 -0.611 0.000 1.195 487 W CB 0.056 29.034 29.460 -0.803 0.000 1.403 487 W HN 0.442 nan 8.180 nan 0.000 0.589 488 D N 0.693 121.021 120.400 -0.119 0.000 2.558 488 D HA 0.054 4.707 4.640 0.021 0.000 0.221 488 D C 0.713 177.000 176.300 -0.022 0.000 1.143 488 D CA -0.146 53.827 54.000 -0.045 0.000 1.010 488 D CB -0.297 40.497 40.800 -0.010 0.000 1.068 488 D HN 0.166 nan 8.370 nan 0.000 0.511 489 Y N 1.922 122.311 120.300 0.149 0.000 2.165 489 Y HA -0.197 4.365 4.550 0.021 0.000 0.286 489 Y C 2.548 178.466 175.900 0.030 0.000 1.155 489 Y CA 1.352 59.512 58.100 0.100 0.000 1.164 489 Y CB -0.677 37.723 38.460 -0.101 0.000 0.978 489 Y HN 0.460 nan 8.280 nan 0.000 0.513 490 A N 0.319 123.238 122.820 0.166 0.000 1.908 490 A HA -0.157 4.176 4.320 0.021 0.000 0.218 490 A C 2.566 180.187 177.584 0.062 0.000 1.181 490 A CA 1.867 53.963 52.037 0.099 0.000 0.627 490 A CB -1.506 17.561 19.000 0.111 0.000 0.818 490 A HN 0.489 nan 8.150 nan 0.000 0.445 491 G N -0.843 107.982 108.800 0.043 0.000 2.534 491 G HA2 -0.008 3.965 3.960 0.021 0.000 0.217 491 G HA3 -0.008 3.965 3.960 0.021 0.000 0.217 491 G C 1.321 176.182 174.900 -0.065 0.000 1.128 491 G CA 0.881 45.976 45.100 -0.009 0.000 0.784 491 G HN 0.434 nan 8.290 nan 0.000 0.542 492 L N 0.280 121.468 121.223 -0.058 0.000 2.191 492 L HA 0.039 4.392 4.340 0.021 0.000 0.212 492 L C 2.604 179.297 176.870 -0.295 0.000 1.103 492 L CA 1.256 55.965 54.840 -0.218 0.000 0.769 492 L CB -0.260 41.782 42.059 -0.028 0.000 0.908 492 L HN 0.087 nan 8.230 nan 0.000 0.438 493 M N -0.890 118.679 119.600 -0.050 0.000 2.086 493 M HA -0.167 4.326 4.480 0.021 0.000 0.261 493 M C 2.070 178.382 176.300 0.020 0.000 1.067 493 M CA 1.523 56.851 55.300 0.047 0.000 1.116 493 M CB -1.103 31.545 32.600 0.080 0.000 1.348 493 M HN 0.234 nan 8.290 nan 0.000 0.407 494 E N -0.239 119.951 120.200 -0.017 0.000 2.338 494 E HA -0.061 4.302 4.350 0.021 0.000 0.197 494 E C 2.249 178.831 176.600 -0.029 0.000 1.007 494 E CA 0.630 57.027 56.400 -0.006 0.000 0.849 494 E CB -0.239 29.455 29.700 -0.009 0.000 0.774 494 E HN 0.303 nan 8.360 nan 0.000 0.506 495 V N 0.627 120.468 119.914 -0.121 0.000 2.307 495 V HA -0.210 3.923 4.120 0.021 0.000 0.245 495 V C 1.929 178.012 176.094 -0.019 0.000 1.045 495 V CA 1.412 63.620 62.300 -0.153 0.000 1.024 495 V CB -0.501 31.116 31.823 -0.342 0.000 0.651 495 V HN 0.134 nan 8.190 nan 0.000 0.449 496 F N 0.682 120.656 119.950 0.040 0.000 2.407 496 F HA -0.018 4.522 4.527 0.022 0.000 0.299 496 F C 2.246 178.068 175.800 0.038 0.000 1.097 496 F CA 0.447 58.471 58.000 0.039 0.000 1.422 496 F CB -1.140 37.890 39.000 0.051 0.000 1.067 496 F HN 0.216 nan 8.300 nan 0.000 0.539 497 N N 0.365 119.184 118.700 0.198 0.000 2.106 497 N HA -0.072 4.681 4.740 0.021 0.000 0.188 497 N C 1.864 177.435 175.510 0.103 0.000 1.029 497 N CA 1.519 54.646 53.050 0.127 0.000 0.848 497 N CB -0.797 37.742 38.487 0.086 0.000 1.007 497 N HN 0.264 nan 8.380 nan 0.000 0.423 498 G N 1.155 110.005 108.800 0.083 0.000 2.249 498 G HA2 -0.284 3.689 3.960 0.021 0.000 0.273 498 G HA3 -0.284 3.689 3.960 0.021 0.000 0.273 498 G C -0.338 174.589 174.900 0.044 0.000 1.036 498 G CA -0.047 45.093 45.100 0.066 0.000 0.824 498 G HN 0.283 nan 8.290 nan 0.000 0.504 499 N N 0.422 119.142 118.700 0.035 0.000 2.454 499 N HA 0.393 5.146 4.740 0.021 0.000 0.260 499 N C 1.431 176.943 175.510 0.003 0.000 1.218 499 N CA 1.589 54.652 53.050 0.022 0.000 0.904 499 N CB 0.909 39.409 38.487 0.022 0.000 1.065 499 N HN 1.383 nan 8.380 nan 0.000 0.462 500 G N 0.210 109.006 108.800 -0.006 0.000 2.176 500 G HA2 -0.192 3.781 3.960 0.021 0.000 0.253 500 G HA3 -0.192 3.781 3.960 0.021 0.000 0.253 500 G C 0.557 175.419 174.900 -0.063 0.000 0.979 500 G CA 0.260 45.342 45.100 -0.029 0.000 0.641 500 G HN 0.869 nan 8.290 nan 0.000 0.530 501 G N -1.182 107.586 108.800 -0.052 0.000 2.849 501 G HA2 0.533 4.505 3.960 0.021 0.000 0.174 501 G HA3 0.533 4.505 3.960 0.021 0.000 0.174 501 G C 0.711 175.543 174.900 -0.114 0.000 1.370 501 G CA 0.170 45.200 45.100 -0.116 0.000 1.040 501 G HN 0.104 nan 8.290 nan 0.000 0.582 502 Y N 0.860 121.170 120.300 0.015 0.000 2.224 502 Y HA 0.018 4.581 4.550 0.022 0.000 0.289 502 Y C 1.699 177.610 175.900 0.017 0.000 1.146 502 Y CA 1.659 59.767 58.100 0.014 0.000 1.182 502 Y CB -0.038 38.429 38.460 0.012 0.000 0.983 502 Y HN 0.599 nan 8.280 nan 0.000 0.524 503 D N -2.022 118.481 120.400 0.171 0.000 2.887 503 D HA 0.540 5.193 4.640 0.021 0.000 0.221 503 D C -0.430 175.916 176.300 0.077 0.000 1.276 503 D CA -0.201 53.863 54.000 0.107 0.000 1.078 503 D CB 0.540 41.399 40.800 0.099 0.000 1.217 503 D HN -0.014 nan 8.370 nan 0.000 0.631 504 S N -2.719 113.023 115.700 0.071 0.000 2.672 504 S HA 0.808 5.291 4.470 0.021 0.000 0.271 504 S C -0.520 174.121 174.600 0.068 0.000 1.171 504 S CA -0.544 57.693 58.200 0.062 0.000 0.817 504 S CB 1.424 64.653 63.200 0.048 0.000 1.150 504 S HN 1.180 nan 8.310 nan 0.000 0.478 505 G N -1.179 107.661 108.800 0.066 0.000 2.677 505 G HA2 0.743 4.716 3.960 0.021 0.000 0.291 505 G HA3 0.743 4.716 3.960 0.021 0.000 0.291 505 G C -0.596 174.343 174.900 0.066 0.000 1.435 505 G CA -0.271 44.874 45.100 0.074 0.000 0.826 505 G HN 1.574 nan 8.290 nan 0.000 0.491 506 A N -0.026 122.834 122.820 0.067 0.000 2.616 506 A HA 0.712 5.045 4.320 0.021 0.000 0.294 506 A C 0.946 178.567 177.584 0.062 0.000 1.091 506 A CA 0.505 52.576 52.037 0.058 0.000 0.971 506 A CB -0.118 18.912 19.000 0.050 0.000 1.222 506 A HN 1.502 nan 8.150 nan 0.000 0.521 507 G N 0.111 108.958 108.800 0.079 0.000 2.539 507 G HA2 0.480 4.453 3.960 0.021 0.000 0.258 507 G HA3 0.480 4.453 3.960 0.021 0.000 0.258 507 G C -0.287 174.652 174.900 0.066 0.000 1.202 507 G CA -0.281 44.870 45.100 0.084 0.000 0.851 507 G HN 0.336 nan 8.290 nan 0.000 0.556 508 K N -0.216 120.217 120.400 0.054 0.000 2.427 508 K HA 0.550 4.883 4.320 0.021 0.000 0.252 508 K C -0.394 176.227 176.600 0.035 0.000 0.931 508 K CA -0.711 55.599 56.287 0.039 0.000 0.793 508 K CB 2.558 35.073 32.500 0.025 0.000 1.211 508 K HN 0.602 nan 8.250 nan 0.000 0.426 509 G N 2.959 111.781 108.800 0.036 0.000 2.478 509 G HA2 0.665 4.638 3.960 0.021 0.000 0.317 509 G HA3 0.665 4.638 3.960 0.021 0.000 0.317 509 G C -0.960 173.963 174.900 0.037 0.000 1.259 509 G CA -0.494 44.628 45.100 0.036 0.000 0.933 509 G HN 0.364 nan 8.290 nan 0.000 0.478 510 L N 1.125 122.370 121.223 0.037 0.000 2.371 510 L HA 0.615 4.967 4.340 0.021 0.000 0.262 510 L C -0.184 176.743 176.870 0.095 0.000 1.006 510 L CA -1.096 53.777 54.840 0.054 0.000 0.818 510 L CB 2.735 44.816 42.059 0.037 0.000 1.354 510 L HN 0.322 nan 8.230 nan 0.000 0.415 511 K N 1.218 121.697 120.400 0.131 0.000 2.203 511 K HA 0.849 5.181 4.320 0.021 0.000 0.251 511 K C -1.002 175.716 176.600 0.196 0.000 0.944 511 K CA -0.764 55.666 56.287 0.239 0.000 0.829 511 K CB 2.430 35.094 32.500 0.274 0.000 1.125 511 K HN 0.653 nan 8.250 nan 0.000 0.430 512 A N 2.472 125.460 122.820 0.280 0.000 2.375 512 A HA 0.319 4.652 4.320 0.021 0.000 0.291 512 A C -0.202 177.537 177.584 0.258 0.000 1.160 512 A CA -0.690 51.469 52.037 0.205 0.000 0.747 512 A CB 0.601 19.706 19.000 0.174 0.000 1.170 512 A HN 0.824 nan 8.150 nan 0.000 0.458 513 K N 0.761 121.234 120.400 0.122 0.000 2.402 513 K HA 0.171 4.503 4.320 0.021 0.000 0.204 513 K C 0.234 176.865 176.600 0.053 0.000 1.056 513 K CA 0.857 57.185 56.287 0.069 0.000 1.069 513 K CB 0.975 33.408 32.500 -0.112 0.000 0.888 513 K HN 0.824 nan 8.250 nan 0.000 0.546 514 T N -4.594 109.994 114.554 0.055 0.000 2.864 514 T HA 0.344 4.706 4.350 0.021 0.000 0.299 514 T C 1.138 175.868 174.700 0.051 0.000 1.166 514 T CA -0.531 61.594 62.100 0.042 0.000 1.007 514 T CB 1.656 70.537 68.868 0.023 0.000 1.219 514 T HN -0.013 nan 8.240 nan 0.000 0.506 515 G N 0.346 109.170 108.800 0.040 0.000 2.469 515 G HA2 0.002 3.974 3.960 0.021 0.000 0.219 515 G HA3 0.002 3.974 3.960 0.021 0.000 0.219 515 G C 1.477 176.402 174.900 0.042 0.000 1.150 515 G CA 0.963 46.087 45.100 0.039 0.000 0.763 515 G HN 1.178 nan 8.290 nan 0.000 0.561 516 G N 0.373 109.193 108.800 0.034 0.000 2.418 516 G HA2 -0.104 3.868 3.960 0.021 0.000 0.217 516 G HA3 -0.104 3.868 3.960 0.021 0.000 0.217 516 G C 1.623 176.547 174.900 0.040 0.000 1.158 516 G CA 1.031 46.151 45.100 0.033 0.000 0.771 516 G HN 0.528 nan 8.290 nan 0.000 0.545 517 E N -0.418 119.808 120.200 0.044 0.000 2.106 517 E HA -0.073 4.290 4.350 0.021 0.000 0.192 517 E C 2.367 179.011 176.600 0.072 0.000 0.984 517 E CA 0.564 56.996 56.400 0.052 0.000 0.806 517 E CB -0.134 29.597 29.700 0.052 0.000 0.750 517 E HN 0.335 nan 8.360 nan 0.000 0.458 518 L N 1.058 122.332 121.223 0.086 0.000 2.017 518 L HA -0.122 4.231 4.340 0.021 0.000 0.208 518 L C 2.213 179.148 176.870 0.108 0.000 1.073 518 L CA 2.051 56.960 54.840 0.114 0.000 0.745 518 L CB -0.688 41.440 42.059 0.115 0.000 0.894 518 L HN 0.027 nan 8.230 nan 0.000 0.432 519 A N -0.895 121.973 122.820 0.079 0.000 1.908 519 A HA -0.179 4.154 4.320 0.021 0.000 0.218 519 A C 2.141 179.764 177.584 0.065 0.000 1.181 519 A CA 1.720 53.799 52.037 0.070 0.000 0.627 519 A CB -0.565 18.465 19.000 0.050 0.000 0.818 519 A HN 0.532 nan 8.150 nan 0.000 0.445 520 E N -0.079 120.154 120.200 0.055 0.000 2.106 520 E HA -0.071 4.292 4.350 0.021 0.000 0.192 520 E C 2.353 178.982 176.600 0.049 0.000 0.984 520 E CA 1.177 57.604 56.400 0.046 0.000 0.806 520 E CB -0.699 29.023 29.700 0.037 0.000 0.750 520 E HN 0.566 nan 8.360 nan 0.000 0.458 521 A N 1.347 124.203 122.820 0.059 0.000 1.902 521 A HA -0.155 4.178 4.320 0.021 0.000 0.217 521 A C 2.347 179.959 177.584 0.048 0.000 1.181 521 A CA 1.187 53.255 52.037 0.052 0.000 0.623 521 A CB -0.706 18.332 19.000 0.065 0.000 0.818 521 A HN 0.190 nan 8.150 nan 0.000 0.443 522 I N -0.592 120.029 120.570 0.086 0.000 2.286 522 I HA -0.289 3.894 4.170 0.021 0.000 0.248 522 I C 2.463 178.619 176.117 0.065 0.000 1.115 522 I CA 1.564 62.924 61.300 0.101 0.000 1.392 522 I CB -0.289 37.812 38.000 0.169 0.000 1.065 522 I HN 0.336 nan 8.210 nan 0.000 0.418 523 K N 0.364 120.797 120.400 0.055 0.000 2.026 523 K HA -0.136 4.197 4.320 0.021 0.000 0.208 523 K C 2.072 178.690 176.600 0.031 0.000 1.048 523 K CA 1.307 57.619 56.287 0.042 0.000 0.929 523 K CB -0.266 32.256 32.500 0.037 0.000 0.713 523 K HN 0.129 nan 8.250 nan 0.000 0.439 524 V N 1.471 121.401 119.914 0.027 0.000 2.392 524 V HA -0.278 3.855 4.120 0.021 0.000 0.249 524 V C 2.342 178.443 176.094 0.012 0.000 1.059 524 V CA 2.050 64.362 62.300 0.020 0.000 1.051 524 V CB -0.716 31.118 31.823 0.018 0.000 0.658 524 V HN 0.376 nan 8.190 nan 0.000 0.455 525 A N -0.252 122.570 122.820 0.003 0.000 1.902 525 A HA -0.134 4.199 4.320 0.021 0.000 0.217 525 A C 2.190 179.776 177.584 0.004 0.000 1.181 525 A CA 1.694 53.721 52.037 -0.016 0.000 0.623 525 A CB -0.509 18.453 19.000 -0.064 0.000 0.818 525 A HN 0.504 nan 8.150 nan 0.000 0.443 526 L N -0.903 120.332 121.223 0.020 0.000 2.141 526 L HA -0.135 4.218 4.340 0.021 0.000 0.209 526 L C 2.815 179.700 176.870 0.025 0.000 1.094 526 L CA 0.915 55.772 54.840 0.028 0.000 0.763 526 L CB -0.325 41.757 42.059 0.038 0.000 0.908 526 L HN 0.429 nan 8.230 nan 0.000 0.437 527 A N -0.947 121.887 122.820 0.023 0.000 2.169 527 A HA -0.054 4.279 4.320 0.021 0.000 0.212 527 A C 1.003 178.600 177.584 0.022 0.000 1.153 527 A CA 0.240 52.291 52.037 0.022 0.000 0.756 527 A CB -0.428 18.584 19.000 0.021 0.000 0.813 527 A HN 0.331 nan 8.150 nan 0.000 0.471 528 N N 1.064 119.776 118.700 0.020 0.000 2.602 528 N HA 0.114 4.867 4.740 0.021 0.000 0.238 528 N C 0.848 176.374 175.510 0.026 0.000 1.084 528 N CA 0.750 53.813 53.050 0.023 0.000 0.952 528 N CB 0.604 39.103 38.487 0.020 0.000 1.244 528 N HN 0.250 nan 8.380 nan 0.000 0.512 529 T N -1.374 113.197 114.554 0.028 0.000 3.086 529 T HA 0.170 4.533 4.350 0.021 0.000 0.250 529 T C 0.330 175.052 174.700 0.036 0.000 1.074 529 T CA 0.081 62.199 62.100 0.031 0.000 0.988 529 T CB 0.198 69.082 68.868 0.028 0.000 0.988 529 T HN 0.118 nan 8.240 nan 0.000 0.530 530 D N 0.918 121.341 120.400 0.038 0.000 2.379 530 D HA 0.386 5.039 4.640 0.021 0.000 0.208 530 D C 0.947 177.278 176.300 0.053 0.000 1.065 530 D CA 0.400 54.426 54.000 0.043 0.000 0.848 530 D CB 0.965 41.789 40.800 0.039 0.000 0.949 530 D HN 0.647 nan 8.370 nan 0.000 0.509 531 G N 0.361 109.194 108.800 0.054 0.000 2.506 531 G HA2 0.362 4.335 3.960 0.021 0.000 0.292 531 G HA3 0.362 4.335 3.960 0.021 0.000 0.292 531 G C -3.077 171.860 174.900 0.062 0.000 1.425 531 G CA -0.971 44.168 45.100 0.066 0.000 0.788 531 G HN -0.300 nan 8.290 nan 0.000 0.490 532 P HA 0.338 nan 4.420 nan 0.000 0.272 532 P C -0.531 176.794 177.300 0.041 0.000 1.230 532 P CA 0.209 63.347 63.100 0.063 0.000 0.788 532 P CB 1.144 32.900 31.700 0.094 0.000 0.949 533 T N 2.388 116.941 114.554 -0.002 0.000 2.809 533 T HA 0.401 4.764 4.350 0.021 0.000 0.284 533 T C -0.237 174.413 174.700 -0.082 0.000 0.992 533 T CA -0.415 61.666 62.100 -0.032 0.000 0.957 533 T CB 0.575 69.409 68.868 -0.057 0.000 0.942 533 T HN 0.282 nan 8.240 nan 0.000 0.439 534 L N 5.206 126.400 121.223 -0.048 0.000 2.264 534 L HA 0.616 4.969 4.340 0.021 0.000 0.289 534 L C -0.957 175.849 176.870 -0.107 0.000 1.044 534 L CA -0.726 54.059 54.840 -0.091 0.000 0.807 534 L CB 0.321 42.361 42.059 -0.033 0.000 1.192 534 L HN 0.643 nan 8.230 nan 0.000 0.425 535 I N 5.113 125.575 120.570 -0.181 0.000 2.330 535 I HA 0.236 4.419 4.170 0.021 0.000 0.286 535 I C 0.026 176.106 176.117 -0.062 0.000 1.025 535 I CA -0.345 60.894 61.300 -0.101 0.000 1.197 535 I CB 1.385 39.308 38.000 -0.129 0.000 1.358 535 I HN 0.613 nan 8.210 nan 0.000 0.467 536 E N 6.336 126.520 120.200 -0.027 0.000 2.070 536 E HA 0.216 4.579 4.350 0.021 0.000 0.282 536 E C -1.101 175.454 176.600 -0.075 0.000 1.104 536 E CA -0.523 55.813 56.400 -0.106 0.000 0.876 536 E CB 0.583 30.250 29.700 -0.055 0.000 1.055 536 E HN 0.621 nan 8.360 nan 0.000 0.401 537 C N 5.677 124.904 119.300 -0.122 0.000 2.307 537 C HA 0.382 4.855 4.460 0.021 0.000 0.340 537 C C -0.394 174.526 174.990 -0.116 0.000 1.275 537 C CA -0.807 58.216 59.018 0.009 0.000 1.811 537 C CB -0.775 27.002 27.740 0.061 0.000 2.372 537 C HN 0.600 nan 8.230 nan 0.000 0.531 538 F N 4.810 124.782 119.950 0.036 0.000 2.361 538 F HA 0.641 5.181 4.527 0.022 0.000 0.364 538 F C 0.607 176.425 175.800 0.030 0.000 1.120 538 F CA -0.517 57.504 58.000 0.034 0.000 1.102 538 F CB 0.418 39.435 39.000 0.029 0.000 1.183 538 F HN 0.487 nan 8.300 nan 0.000 0.476 539 I N -0.540 120.117 120.570 0.144 0.000 3.074 539 I HA 0.930 5.113 4.170 0.021 0.000 0.310 539 I C 0.181 176.356 176.117 0.097 0.000 1.153 539 I CA -1.330 60.034 61.300 0.105 0.000 0.993 539 I CB 1.806 39.843 38.000 0.062 0.000 1.237 539 I HN 0.528 nan 8.210 nan 0.000 0.443 540 G N 1.381 110.227 108.800 0.078 0.000 2.569 540 G HA2 0.209 4.181 3.960 0.021 0.000 0.249 540 G HA3 0.209 4.181 3.960 0.021 0.000 0.249 540 G C 0.493 175.427 174.900 0.056 0.000 1.216 540 G CA -0.436 44.707 45.100 0.072 0.000 0.845 540 G HN 0.985 nan 8.290 nan 0.000 0.568 541 R N 0.018 120.552 120.500 0.057 0.000 2.081 541 R HA -0.081 4.272 4.340 0.021 0.000 0.235 541 R C 1.795 178.104 176.300 0.015 0.000 1.131 541 R CA 1.855 57.975 56.100 0.034 0.000 0.960 541 R CB -0.131 30.180 30.300 0.019 0.000 0.856 541 R HN 0.541 nan 8.270 nan 0.000 0.436 542 E N 0.480 120.687 120.200 0.012 0.000 2.482 542 E HA -0.069 4.294 4.350 0.021 0.000 0.196 542 E C -0.360 176.239 176.600 -0.002 0.000 1.047 542 E CA 0.492 56.891 56.400 -0.001 0.000 0.869 542 E CB 0.103 29.801 29.700 -0.004 0.000 0.836 542 E HN 0.266 nan 8.360 nan 0.000 0.520 543 D N 0.606 121.011 120.400 0.009 0.000 2.551 543 D HA 0.026 4.679 4.640 0.021 0.000 0.223 543 D C -0.747 175.556 176.300 0.004 0.000 1.144 543 D CA -0.266 53.739 54.000 0.008 0.000 1.025 543 D CB -0.579 40.233 40.800 0.020 0.000 1.085 543 D HN 0.149 nan 8.370 nan 0.000 0.506 544 C N 0.518 119.812 119.300 -0.010 0.000 3.108 544 C HA 0.859 5.332 4.460 0.021 0.000 0.321 544 C C 0.706 175.675 174.990 -0.035 0.000 1.357 544 C CA -0.723 58.285 59.018 -0.017 0.000 1.562 544 C CB 0.742 28.462 27.740 -0.032 0.000 2.003 544 C HN 0.473 nan 8.230 nan 0.000 0.460 545 T N -1.061 113.467 114.554 -0.044 0.000 2.903 545 T HA 0.203 4.566 4.350 0.021 0.000 0.314 545 T C 0.681 175.313 174.700 -0.114 0.000 1.078 545 T CA 0.338 62.405 62.100 -0.056 0.000 1.114 545 T CB 0.329 69.186 68.868 -0.019 0.000 0.987 545 T HN 0.822 nan 8.240 nan 0.000 0.548 546 E N 1.174 121.322 120.200 -0.086 0.000 2.110 546 E HA -0.156 4.207 4.350 0.021 0.000 0.193 546 E C 2.077 178.584 176.600 -0.156 0.000 0.988 546 E CA 1.360 57.703 56.400 -0.095 0.000 0.804 546 E CB -0.072 29.593 29.700 -0.057 0.000 0.745 546 E HN 0.792 nan 8.360 nan 0.000 0.458 547 E N 0.853 120.941 120.200 -0.186 0.000 2.058 547 E HA -0.204 4.159 4.350 0.021 0.000 0.194 547 E C 1.961 178.189 176.600 -0.620 0.000 0.997 547 E CA 0.735 56.969 56.400 -0.277 0.000 0.801 547 E CB -0.183 29.460 29.700 -0.093 0.000 0.746 547 E HN 0.113 nan 8.360 nan 0.000 0.450 548 L N 0.309 120.952 121.223 -0.968 0.000 2.042 548 L HA -0.169 4.183 4.340 0.021 0.000 0.210 548 L C 2.033 178.679 176.870 -0.374 0.000 1.076 548 L CA 1.518 55.706 54.840 -1.086 0.000 0.749 548 L CB -0.443 41.155 42.059 -0.768 0.000 0.893 548 L HN 0.027 nan 8.230 nan 0.000 0.432 549 V N -0.113 119.649 119.914 -0.254 0.000 2.295 549 V HA -0.292 3.841 4.120 0.021 0.000 0.246 549 V C 2.619 178.647 176.094 -0.110 0.000 1.049 549 V CA 2.200 64.418 62.300 -0.136 0.000 1.024 549 V CB -0.799 30.962 31.823 -0.104 0.000 0.648 549 V HN 0.465 nan 8.190 nan 0.000 0.447 550 K N -1.161 119.168 120.400 -0.117 0.000 2.002 550 K HA -0.249 4.084 4.320 0.021 0.000 0.209 550 K C 1.999 178.556 176.600 -0.072 0.000 1.048 550 K CA 2.112 58.349 56.287 -0.084 0.000 0.930 550 K CB -0.369 32.086 32.500 -0.074 0.000 0.714 550 K HN 0.609 nan 8.250 nan 0.000 0.438 551 W N 1.542 122.659 121.300 -0.305 0.000 2.358 551 W HA -0.127 4.545 4.660 0.020 0.000 0.303 551 W C 1.996 178.388 176.519 -0.212 0.000 1.208 551 W CA 1.987 59.152 57.345 -0.299 0.000 1.274 551 W CB -0.674 28.545 29.460 -0.401 0.000 1.138 551 W HN 0.110 nan 8.180 nan 0.000 0.515 552 G N 0.628 109.378 108.800 -0.083 0.000 2.440 552 G HA2 -0.327 3.646 3.960 0.021 0.000 0.218 552 G HA3 -0.327 3.646 3.960 0.021 0.000 0.218 552 G C 1.500 176.243 174.900 -0.260 0.000 1.154 552 G CA 1.312 46.281 45.100 -0.218 0.000 0.767 552 G HN 0.319 nan 8.290 nan 0.000 0.552 553 K N -0.243 120.052 120.400 -0.175 0.000 2.057 553 K HA -0.015 4.318 4.320 0.021 0.000 0.207 553 K C 2.786 179.287 176.600 -0.165 0.000 1.049 553 K CA 0.748 56.956 56.287 -0.131 0.000 0.931 553 K CB -0.070 32.379 32.500 -0.085 0.000 0.714 553 K HN 0.036 nan 8.250 nan 0.000 0.440 554 R N 0.549 120.914 120.500 -0.226 0.000 2.075 554 R HA -0.053 4.300 4.340 0.021 0.000 0.232 554 R C 2.325 178.458 176.300 -0.279 0.000 1.126 554 R CA 0.832 56.801 56.100 -0.218 0.000 0.963 554 R CB -0.959 29.206 30.300 -0.225 0.000 0.858 554 R HN 0.063 nan 8.270 nan 0.000 0.435 555 V N 1.484 121.099 119.914 -0.499 0.000 2.295 555 V HA -0.245 3.888 4.120 0.021 0.000 0.246 555 V C 2.529 178.483 176.094 -0.232 0.000 1.049 555 V CA 1.984 63.992 62.300 -0.487 0.000 1.024 555 V CB -0.851 30.415 31.823 -0.927 0.000 0.648 555 V HN 0.340 nan 8.190 nan 0.000 0.447 556 A N -0.323 122.377 122.820 -0.200 0.000 1.933 556 A HA -0.132 4.200 4.320 0.021 0.000 0.218 556 A C 2.392 179.935 177.584 -0.068 0.000 1.175 556 A CA 2.144 54.123 52.037 -0.097 0.000 0.628 556 A CB -0.717 18.251 19.000 -0.053 0.000 0.814 556 A HN 0.591 nan 8.150 nan 0.000 0.444 557 A N -0.140 122.638 122.820 -0.070 0.000 1.873 557 A HA 0.195 4.527 4.320 0.021 0.000 0.215 557 A C 2.529 180.113 177.584 -0.000 0.000 1.186 557 A CA 2.015 54.033 52.037 -0.033 0.000 0.616 557 A CB -1.079 17.902 19.000 -0.030 0.000 0.823 557 A HN 1.050 nan 8.150 nan 0.000 0.442 558 A N 0.485 123.310 122.820 0.009 0.000 1.883 558 A HA -0.262 4.070 4.320 0.021 0.000 0.217 558 A C 1.900 179.536 177.584 0.087 0.000 1.186 558 A CA 1.858 53.954 52.037 0.098 0.000 0.624 558 A CB -1.027 18.038 19.000 0.108 0.000 0.822 558 A HN 0.732 nan 8.150 nan 0.000 0.444 559 N N -0.013 118.706 118.700 0.032 0.000 2.149 559 N HA -0.143 4.610 4.740 0.021 0.000 0.188 559 N C 1.662 177.173 175.510 0.002 0.000 1.019 559 N CA 1.492 54.554 53.050 0.022 0.000 0.857 559 N CB -0.115 38.367 38.487 -0.009 0.000 0.997 559 N HN 0.644 nan 8.380 nan 0.000 0.426 560 S N 0.844 116.535 115.700 -0.015 0.000 2.556 560 S HA 0.049 4.532 4.470 0.021 0.000 0.216 560 S C 0.501 175.094 174.600 -0.013 0.000 0.970 560 S CA -0.632 57.549 58.200 -0.031 0.000 0.912 560 S CB -0.080 63.084 63.200 -0.059 0.000 0.790 560 S HN 0.239 nan 8.310 nan 0.000 0.504 561 R N 2.546 123.050 120.500 0.007 0.000 2.538 561 R HA 0.119 4.472 4.340 0.021 0.000 0.282 561 R C -0.080 176.219 176.300 -0.000 0.000 1.009 561 R CA -0.382 55.724 56.100 0.009 0.000 1.063 561 R CB -0.095 30.221 30.300 0.026 0.000 0.945 561 R HN 0.418 nan 8.270 nan 0.000 0.414 562 K N 3.031 123.427 120.400 -0.006 0.000 2.397 562 K HA 0.155 4.487 4.320 0.021 0.000 0.265 562 K C -2.088 174.506 176.600 -0.010 0.000 0.982 562 K CA -1.105 55.176 56.287 -0.009 0.000 0.931 562 K CB -0.226 32.269 32.500 -0.009 0.000 0.943 562 K HN 0.375 nan 8.250 nan 0.000 0.501 563 P HA 0.016 nan 4.420 nan 0.000 0.268 563 P C -0.761 176.529 177.300 -0.016 0.000 1.204 563 P CA -0.414 62.677 63.100 -0.014 0.000 0.768 563 P CB 0.716 32.408 31.700 -0.014 0.000 0.842 564 V N 2.999 122.901 119.914 -0.020 0.000 2.953 564 V HA 0.140 4.273 4.120 0.021 0.000 0.304 564 V C 0.721 176.803 176.094 -0.020 0.000 1.073 564 V CA -0.369 61.917 62.300 -0.022 0.000 1.064 564 V CB 1.017 32.822 31.823 -0.030 0.000 1.047 564 V HN 0.594 nan 8.190 nan 0.000 0.478 565 N N 3.102 121.791 118.700 -0.019 0.000 2.437 565 N HA 0.230 4.983 4.740 0.021 0.000 0.259 565 N C 0.196 175.695 175.510 -0.018 0.000 0.983 565 N CA -0.636 52.404 53.050 -0.017 0.000 0.937 565 N CB 0.661 39.139 38.487 -0.014 0.000 1.122 565 N HN 0.738 nan 8.380 nan 0.000 0.499 566 K N 0.000 120.389 120.400 -0.018 0.000 2.780 566 K HA 0.000 4.333 4.320 0.021 0.000 0.191 566 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 566 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543