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 2p0i_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSVKDFPKIK AIRSFIIGXX XXXXXXXXXX XXHWLIDSDI STPASKWEQY DATA SEQUENCE KKSRTSWGIN VLGSFLVEIE ATDGTVGFAT GFGGPPACWL VHQHFERFLI DATA SEQUENCE GADPRNTNLL FEQXYRASXF YGRKGLPIAV ISVIDLALWD LLGKVRNEPV DATA SEQUENCE YRLIGGATKE RLDFYCTGPE PTAAKAXGFW GGKVPLPFCP DDGHEGLRKN DATA SEQUENCE VEFLRKHREA VGPDFPIXVD CYXSLNVSYT IELVKACLDL NINWWEECLS DATA SEQUENCE PDDTDGFALI KRAHPTVKFT TGEHEYSRYG FRKLVEGRNL DIIQPDVXWL DATA SEQUENCE GGLTELLKVA ALAAAYDVPV VPHASGPYSY HFQISQPNTP FQEYLANSPD DATA SEQUENCE GKSVLPVFGD LFIDEPIPTK GYLTTADLDK PGFGLTINPA ARAKLIPSDY DATA SEQUENCE LFKVPE 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 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 S N -1.057 114.651 115.700 0.014 0.000 2.252 3 S HA -0.149 4.321 4.470 -0.000 0.000 0.255 3 S C -0.180 174.429 174.600 0.015 0.000 1.283 3 S CA 1.298 59.506 58.200 0.012 0.000 1.272 3 S CB -2.043 61.163 63.200 0.010 0.000 1.577 3 S HN 1.975 nan 8.310 nan 0.000 0.626 4 V N -1.092 118.835 119.914 0.021 0.000 3.156 4 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 4 V C 0.205 176.323 176.094 0.039 0.000 1.234 4 V CA -0.866 61.450 62.300 0.027 0.000 1.065 4 V CB 1.169 33.008 31.823 0.026 0.000 1.088 4 V HN 0.422 nan 8.190 nan 0.000 0.451 5 K N 0.684 121.117 120.400 0.056 0.000 2.451 5 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 5 K C -0.425 176.229 176.600 0.090 0.000 1.020 5 K CA 0.224 56.554 56.287 0.072 0.000 1.008 5 K CB 0.183 32.750 32.500 0.111 0.000 0.917 5 K HN 0.909 nan 8.250 nan 0.000 0.478 6 D N 4.336 124.772 120.400 0.060 0.000 2.435 6 D HA 0.046 4.686 4.640 -0.000 0.000 0.230 6 D C -0.912 175.433 176.300 0.075 0.000 1.215 6 D CA -0.208 53.831 54.000 0.066 0.000 0.947 6 D CB -0.225 40.593 40.800 0.030 0.000 1.048 6 D HN 0.262 nan 8.370 nan 0.000 0.512 7 F N 4.445 124.387 119.950 -0.013 0.000 2.538 7 F HA 0.232 4.759 4.527 -0.000 0.000 0.371 7 F C -1.380 174.412 175.800 -0.013 0.000 1.087 7 F CA -1.754 56.235 58.000 -0.017 0.000 1.250 7 F CB 0.511 39.495 39.000 -0.027 0.000 1.110 7 F HN 0.326 nan 8.300 nan 0.000 0.570 8 P HA -0.006 nan 4.420 nan 0.000 0.266 8 P C -0.950 176.434 177.300 0.141 0.000 1.195 8 P CA -0.015 63.086 63.100 0.001 0.000 0.768 8 P CB 0.590 32.225 31.700 -0.107 0.000 0.838 9 K N 2.094 122.550 120.400 0.093 0.000 2.109 9 K HA 0.423 4.743 4.320 -0.000 0.000 0.243 9 K C 0.576 177.222 176.600 0.077 0.000 1.006 9 K CA -1.049 55.294 56.287 0.093 0.000 0.917 9 K CB 0.846 33.384 32.500 0.063 0.000 1.081 9 K HN 0.435 nan 8.250 nan 0.000 0.468 10 I N 2.174 122.786 120.570 0.070 0.000 2.517 10 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 10 I C 1.707 177.856 176.117 0.052 0.000 1.106 10 I CA 0.332 61.671 61.300 0.064 0.000 1.402 10 I CB 0.537 38.574 38.000 0.063 0.000 1.399 10 I HN 0.592 nan 8.210 nan 0.000 0.535 11 K N 5.594 126.025 120.400 0.052 0.000 2.161 11 K HA 0.314 4.634 4.320 -0.000 0.000 0.205 11 K C 0.479 177.105 176.600 0.044 0.000 1.035 11 K CA 0.516 56.829 56.287 0.043 0.000 0.970 11 K CB 0.425 32.950 32.500 0.041 0.000 0.866 11 K HN 0.741 nan 8.250 nan 0.000 0.461 12 A N 0.817 123.672 122.820 0.058 0.000 2.527 12 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 12 A C -1.621 176.013 177.584 0.082 0.000 1.117 12 A CA -0.761 51.313 52.037 0.062 0.000 0.723 12 A CB 1.348 20.384 19.000 0.060 0.000 1.313 12 A HN 0.341 nan 8.150 nan 0.000 0.411 13 I N 0.423 121.047 120.570 0.090 0.000 2.500 13 I HA 0.558 4.728 4.170 -0.000 0.000 0.286 13 I C -0.917 175.291 176.117 0.152 0.000 1.063 13 I CA -0.425 60.941 61.300 0.111 0.000 1.062 13 I CB 1.226 39.277 38.000 0.085 0.000 1.223 13 I HN 0.738 nan 8.210 nan 0.000 0.435 14 R N 4.965 125.534 120.500 0.115 0.000 2.562 14 R HA 0.620 4.960 4.340 -0.000 0.000 0.298 14 R C -0.758 175.469 176.300 -0.122 0.000 0.961 14 R CA -0.707 55.381 56.100 -0.019 0.000 0.881 14 R CB 2.141 32.392 30.300 -0.081 0.000 1.159 14 R HN 0.714 nan 8.270 nan 0.000 0.450 15 S N 1.911 117.505 115.700 -0.177 0.000 2.566 15 S HA 0.751 5.221 4.470 -0.000 0.000 0.298 15 S C -0.830 173.517 174.600 -0.422 0.000 1.083 15 S CA -0.753 57.397 58.200 -0.085 0.000 0.978 15 S CB 1.171 64.548 63.200 0.296 0.000 1.073 15 S HN 0.390 nan 8.310 nan 0.000 0.491 16 F N 0.393 120.515 119.950 0.288 0.000 2.581 16 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 16 F C -0.621 175.326 175.800 0.244 0.000 1.113 16 F CA -1.013 57.118 58.000 0.219 0.000 0.935 16 F CB 1.348 40.423 39.000 0.125 0.000 1.232 16 F HN 0.440 nan 8.300 nan 0.000 0.445 17 I N 3.970 124.774 120.570 0.390 0.000 2.396 17 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 17 I C 0.015 176.257 176.117 0.209 0.000 1.056 17 I CA 0.115 61.592 61.300 0.295 0.000 1.365 17 I CB 0.370 38.523 38.000 0.255 0.000 1.407 17 I HN 0.385 nan 8.210 nan 0.000 0.509 18 I N 6.407 127.071 120.570 0.157 0.000 2.517 18 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 18 I C 1.305 177.445 176.117 0.038 0.000 1.106 18 I CA 0.183 61.522 61.300 0.065 0.000 1.402 18 I CB 0.109 38.127 38.000 0.030 0.000 1.399 18 I HN 0.716 nan 8.210 nan 0.000 0.535 35 W N 3.866 125.268 121.300 0.170 0.000 2.436 35 W HA -0.017 4.643 4.660 -0.000 0.000 0.284 35 W C 0.017 176.624 176.519 0.147 0.000 1.225 35 W CA 0.521 57.947 57.345 0.135 0.000 1.271 35 W CB -0.548 28.962 29.460 0.083 0.000 1.114 35 W HN 0.475 nan 8.180 nan 0.000 0.559 36 L N 1.447 122.249 121.223 -0.701 0.000 2.376 36 L HA -0.117 4.222 4.340 -0.000 0.000 0.219 36 L C 2.402 179.015 176.870 -0.429 0.000 1.133 36 L CA 1.405 55.663 54.840 -0.969 0.000 0.816 36 L CB -0.208 41.165 42.059 -1.143 0.000 0.933 36 L HN 0.067 nan 8.230 nan 0.000 0.449 37 I N -6.354 114.077 120.570 -0.233 0.000 4.338 37 I HA 0.181 4.351 4.170 -0.000 0.000 0.315 37 I C 0.823 176.921 176.117 -0.033 0.000 1.262 37 I CA 0.131 61.347 61.300 -0.140 0.000 1.298 37 I CB 0.203 38.110 38.000 -0.154 0.000 1.257 37 I HN -0.122 nan 8.210 nan 0.000 0.444 38 D N 1.662 122.076 120.400 0.023 0.000 2.474 38 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 38 D C 0.975 177.327 176.300 0.087 0.000 1.120 38 D CA 0.465 54.500 54.000 0.057 0.000 0.836 38 D CB 0.853 41.691 40.800 0.063 0.000 1.019 38 D HN 0.419 nan 8.370 nan 0.000 0.507 39 S N 0.313 116.087 115.700 0.124 0.000 2.672 39 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 39 S C 0.012 174.657 174.600 0.074 0.000 1.207 39 S CA -0.736 57.546 58.200 0.136 0.000 1.002 39 S CB 1.927 65.275 63.200 0.245 0.000 0.998 39 S HN -0.174 nan 8.310 nan 0.000 0.542 40 D N 1.407 121.803 120.400 -0.007 0.000 2.346 40 D HA 0.312 4.952 4.640 -0.000 0.000 0.260 40 D C -0.510 175.685 176.300 -0.175 0.000 1.252 40 D CA 0.630 54.539 54.000 -0.152 0.000 0.895 40 D CB 0.103 40.688 40.800 -0.358 0.000 1.097 40 D HN 0.476 nan 8.370 nan 0.000 0.489 41 I N 1.140 121.658 120.570 -0.087 0.000 2.534 41 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 41 I C 0.219 176.344 176.117 0.014 0.000 1.077 41 I CA -0.661 60.626 61.300 -0.022 0.000 1.051 41 I CB 2.200 40.240 38.000 0.067 0.000 1.234 41 I HN 0.074 nan 8.210 nan 0.000 0.425 42 S N 4.068 119.778 115.700 0.016 0.000 2.481 42 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 42 S C -0.039 174.651 174.600 0.151 0.000 1.247 42 S CA -0.233 57.997 58.200 0.051 0.000 1.053 42 S CB 0.017 63.243 63.200 0.043 0.000 0.925 42 S HN 0.726 nan 8.310 nan 0.000 0.491 43 T N 3.092 117.703 114.554 0.094 0.000 2.907 43 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 43 T C -2.332 172.258 174.700 -0.183 0.000 1.066 43 T CA -1.870 60.279 62.100 0.082 0.000 1.012 43 T CB 1.193 70.133 68.868 0.121 0.000 1.184 43 T HN 0.220 nan 8.240 nan 0.000 0.522 44 P HA 0.034 nan 4.420 nan 0.000 0.217 44 P C 1.189 178.253 177.300 -0.393 0.000 1.148 44 P CA 1.231 64.120 63.100 -0.351 0.000 0.828 44 P CB -0.198 31.288 31.700 -0.357 0.000 0.783 45 A N -1.298 121.199 122.820 -0.538 0.000 2.251 45 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 45 A C 1.959 179.470 177.584 -0.122 0.000 1.187 45 A CA 0.490 52.341 52.037 -0.311 0.000 0.823 45 A CB -0.928 17.612 19.000 -0.766 0.000 0.846 45 A HN 0.042 nan 8.150 nan 0.000 0.486 46 S N 0.151 115.726 115.700 -0.208 0.000 2.603 46 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 46 S C 1.642 176.108 174.600 -0.224 0.000 0.972 46 S CA 0.609 58.749 58.200 -0.099 0.000 0.935 46 S CB -0.151 63.008 63.200 -0.068 0.000 0.769 46 S HN 0.628 nan 8.310 nan 0.000 0.536 47 K N 0.228 120.294 120.400 -0.558 0.000 2.211 47 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 47 K C 0.132 176.280 176.600 -0.753 0.000 1.047 47 K CA 0.732 56.473 56.287 -0.910 0.000 0.935 47 K CB 0.070 31.514 32.500 -1.759 0.000 0.728 47 K HN 0.406 nan 8.250 nan 0.000 0.452 48 W N 0.161 121.500 121.300 0.064 0.000 2.781 48 W HA 0.155 4.815 4.660 -0.000 0.000 0.345 48 W C 1.108 177.676 176.519 0.081 0.000 1.085 48 W CA -0.896 56.507 57.345 0.096 0.000 1.198 48 W CB 1.284 30.857 29.460 0.188 0.000 1.423 48 W HN -0.069 nan 8.180 nan 0.000 0.532 49 E N 1.120 121.463 120.200 0.237 0.000 2.106 49 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 49 E C 2.087 178.718 176.600 0.052 0.000 0.984 49 E CA 1.707 58.174 56.400 0.112 0.000 0.806 49 E CB 0.121 29.866 29.700 0.075 0.000 0.750 49 E HN 0.398 nan 8.360 nan 0.000 0.458 50 Q N -0.747 119.011 119.800 -0.071 0.000 2.403 50 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 50 Q C 0.163 175.986 176.000 -0.295 0.000 0.932 50 Q CA 0.633 56.284 55.803 -0.253 0.000 0.945 50 Q CB 0.076 28.559 28.738 -0.424 0.000 1.045 50 Q HN 0.405 nan 8.270 nan 0.000 0.511 51 Y N 1.024 121.474 120.300 0.249 0.000 2.660 51 Y HA 0.267 4.817 4.550 -0.000 0.000 0.254 51 Y C 1.472 177.576 175.900 0.339 0.000 1.176 51 Y CA -0.345 57.966 58.100 0.352 0.000 1.195 51 Y CB 0.745 39.456 38.460 0.417 0.000 1.190 51 Y HN 0.213 nan 8.280 nan 0.000 0.535 52 K N -0.852 119.733 120.400 0.309 0.000 2.399 52 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 52 K C 1.444 178.148 176.600 0.172 0.000 1.103 52 K CA 0.111 56.532 56.287 0.224 0.000 0.986 52 K CB 0.297 32.886 32.500 0.148 0.000 0.952 52 K HN -0.069 nan 8.250 nan 0.000 0.541 53 K N 1.242 121.733 120.400 0.151 0.000 2.116 53 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 53 K C 0.393 177.060 176.600 0.112 0.000 1.052 53 K CA 0.554 56.907 56.287 0.110 0.000 0.952 53 K CB 0.305 32.855 32.500 0.084 0.000 0.729 53 K HN 0.121 nan 8.250 nan 0.000 0.446 54 S N -0.429 115.357 115.700 0.143 0.000 2.500 54 S HA 0.344 4.814 4.470 -0.000 0.000 0.301 54 S C 0.397 175.076 174.600 0.133 0.000 1.092 54 S CA -0.643 57.618 58.200 0.102 0.000 1.030 54 S CB 1.900 65.135 63.200 0.058 0.000 1.031 54 S HN 0.077 nan 8.310 nan 0.000 0.483 55 R N 1.010 121.516 120.500 0.010 0.000 2.161 55 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 55 R C 2.170 178.052 176.300 -0.696 0.000 1.055 55 R CA 1.688 57.674 56.100 -0.190 0.000 0.996 55 R CB -0.269 29.966 30.300 -0.108 0.000 0.901 55 R HN 0.857 nan 8.270 nan 0.000 0.456 56 T N -1.988 112.348 114.554 -0.364 0.000 2.951 56 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 56 T C 1.914 176.474 174.700 -0.233 0.000 1.073 56 T CA 1.140 63.048 62.100 -0.321 0.000 1.134 56 T CB -0.192 68.575 68.868 -0.168 0.000 0.884 56 T HN 0.222 nan 8.240 nan 0.000 0.479 57 S N 1.510 117.156 115.700 -0.090 0.000 2.382 57 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 57 S C 2.025 176.815 174.600 0.316 0.000 1.027 57 S CA 0.916 59.215 58.200 0.165 0.000 0.991 57 S CB -1.061 62.316 63.200 0.294 0.000 0.823 57 S HN 0.916 nan 8.310 nan 0.000 0.469 58 W N 0.881 122.290 121.300 0.182 0.000 3.114 58 W HA 0.519 5.179 4.660 -0.000 0.000 0.279 58 W C 0.825 177.319 176.519 -0.041 0.000 1.277 58 W CA -0.069 57.216 57.345 -0.100 0.000 1.630 58 W CB -0.648 28.697 29.460 -0.191 0.000 1.087 58 W HN 0.589 nan 8.180 nan 0.000 0.637 59 G N 2.396 110.943 108.800 -0.422 0.000 2.455 59 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.169 59 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.169 59 G C 0.292 174.963 174.900 -0.381 0.000 1.074 59 G CA -0.033 44.897 45.100 -0.284 0.000 0.796 59 G HN 0.319 nan 8.290 nan 0.000 0.489 60 I N 0.372 120.438 120.570 -0.840 0.000 2.454 60 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 60 I C 1.977 178.002 176.117 -0.154 0.000 1.156 60 I CA 1.750 62.751 61.300 -0.499 0.000 1.433 60 I CB 0.097 37.733 38.000 -0.607 0.000 1.082 60 I HN 0.478 nan 8.210 nan 0.000 0.432 61 N N 0.090 118.676 118.700 -0.189 0.000 2.251 61 N HA -0.052 4.688 4.740 -0.000 0.000 0.217 61 N C 1.287 176.744 175.510 -0.088 0.000 1.124 61 N CA 0.164 53.145 53.050 -0.116 0.000 0.843 61 N CB -0.027 38.375 38.487 -0.142 0.000 1.024 61 N HN 0.235 nan 8.380 nan 0.000 0.501 62 V N 0.755 120.639 119.914 -0.051 0.000 2.427 62 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 62 V C 2.041 178.131 176.094 -0.007 0.000 1.051 62 V CA 1.380 63.666 62.300 -0.024 0.000 1.048 62 V CB -0.174 31.650 31.823 0.002 0.000 0.666 62 V HN 0.276 nan 8.190 nan 0.000 0.456 63 L N -0.374 120.863 121.223 0.023 0.000 2.127 63 L HA 0.370 4.710 4.340 -0.000 0.000 0.203 63 L C 1.524 178.382 176.870 -0.020 0.000 1.080 63 L CA 0.873 55.737 54.840 0.039 0.000 0.768 63 L CB -0.926 41.222 42.059 0.148 0.000 0.924 63 L HN 0.534 nan 8.230 nan 0.000 0.444 64 G N -0.344 108.380 108.800 -0.127 0.000 2.642 64 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 64 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 64 G C -0.383 174.377 174.900 -0.234 0.000 1.338 64 G CA -0.299 44.678 45.100 -0.205 0.000 0.883 64 G HN 0.234 nan 8.290 nan 0.000 0.570 65 S N -0.799 114.850 115.700 -0.086 0.000 2.634 65 S HA 0.905 5.375 4.470 -0.000 0.000 0.296 65 S C -0.568 174.231 174.600 0.332 0.000 1.104 65 S CA 0.155 58.415 58.200 0.099 0.000 0.920 65 S CB 1.869 65.077 63.200 0.013 0.000 1.111 65 S HN 1.613 nan 8.310 nan 0.000 0.493 66 F N 0.031 120.060 119.950 0.130 0.000 2.645 66 F HA 0.868 5.395 4.527 -0.000 0.000 0.310 66 F C -1.962 173.942 175.800 0.174 0.000 1.102 66 F CA -1.325 56.771 58.000 0.159 0.000 0.952 66 F CB 1.025 40.128 39.000 0.172 0.000 1.326 66 F HN 0.508 nan 8.300 nan 0.000 0.456 67 L N 2.790 124.073 121.223 0.099 0.000 2.386 67 L HA 0.828 5.168 4.340 -0.000 0.000 0.271 67 L C -1.703 175.277 176.870 0.183 0.000 0.993 67 L CA -0.747 54.111 54.840 0.030 0.000 0.819 67 L CB 2.160 44.299 42.059 0.133 0.000 1.294 67 L HN 0.685 nan 8.230 nan 0.000 0.414 68 V N 4.084 124.062 119.914 0.106 0.000 2.409 68 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 68 V C -0.417 175.838 176.094 0.269 0.000 1.020 68 V CA -0.583 61.830 62.300 0.188 0.000 0.848 68 V CB 1.588 33.493 31.823 0.137 0.000 0.990 68 V HN 0.743 nan 8.190 nan 0.000 0.430 69 E N 4.769 125.149 120.200 0.301 0.000 2.175 69 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 69 E C -1.039 175.702 176.600 0.235 0.000 0.969 69 E CA -0.466 56.132 56.400 0.331 0.000 0.796 69 E CB 2.178 32.104 29.700 0.375 0.000 1.104 69 E HN 0.540 nan 8.360 nan 0.000 0.395 70 I N 2.754 123.458 120.570 0.222 0.000 2.382 70 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 70 I C -0.102 176.105 176.117 0.150 0.000 1.002 70 I CA -0.414 60.981 61.300 0.159 0.000 1.135 70 I CB 1.535 39.612 38.000 0.128 0.000 1.288 70 I HN 0.431 nan 8.210 nan 0.000 0.448 71 E N 5.218 125.493 120.200 0.126 0.000 2.175 71 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 71 E C -0.642 176.006 176.600 0.080 0.000 0.969 71 E CA -0.507 55.957 56.400 0.107 0.000 0.796 71 E CB 1.707 31.469 29.700 0.102 0.000 1.104 71 E HN 0.729 nan 8.360 nan 0.000 0.395 72 A N 2.198 125.058 122.820 0.066 0.000 2.240 72 A HA 0.231 4.551 4.320 -0.000 0.000 0.292 72 A C 1.182 178.786 177.584 0.033 0.000 1.121 72 A CA 0.167 52.234 52.037 0.049 0.000 0.851 72 A CB 0.378 19.398 19.000 0.034 0.000 1.167 72 A HN 0.809 nan 8.150 nan 0.000 0.503 73 T N -1.932 112.636 114.554 0.023 0.000 2.995 73 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 73 T C 0.794 175.494 174.700 0.000 0.000 1.091 73 T CA 1.442 63.551 62.100 0.015 0.000 1.128 73 T CB -0.349 68.528 68.868 0.015 0.000 0.891 73 T HN 0.721 nan 8.240 nan 0.000 0.492 74 D N 1.070 121.459 120.400 -0.018 0.000 2.340 74 D HA 0.187 4.827 4.640 -0.000 0.000 0.220 74 D C 1.667 177.961 176.300 -0.010 0.000 1.039 74 D CA 0.644 54.627 54.000 -0.029 0.000 0.866 74 D CB -0.683 40.076 40.800 -0.069 0.000 0.913 74 D HN 0.610 nan 8.370 nan 0.000 0.523 75 G N -0.127 108.679 108.800 0.009 0.000 2.175 75 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 75 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 75 G C 0.368 175.292 174.900 0.040 0.000 0.982 75 G CA 0.254 45.370 45.100 0.028 0.000 0.641 75 G HN 0.444 nan 8.290 nan 0.000 0.527 76 T N 1.005 115.575 114.554 0.026 0.000 2.888 76 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 76 T C 0.380 175.128 174.700 0.080 0.000 1.001 76 T CA 0.217 62.340 62.100 0.039 0.000 1.147 76 T CB 2.274 71.142 68.868 0.001 0.000 0.931 76 T HN 0.537 nan 8.240 nan 0.000 0.541 77 V N 3.396 123.384 119.914 0.124 0.000 2.357 77 V HA 0.605 4.725 4.120 -0.000 0.000 0.284 77 V C 0.831 177.052 176.094 0.211 0.000 1.018 77 V CA -0.832 61.582 62.300 0.191 0.000 0.841 77 V CB 1.437 33.409 31.823 0.248 0.000 0.991 77 V HN 1.047 nan 8.190 nan 0.000 0.437 78 G N 3.946 112.847 108.800 0.167 0.000 2.451 78 G HA2 0.782 4.741 3.960 -0.000 0.000 0.303 78 G HA3 0.782 4.741 3.960 -0.000 0.000 0.303 78 G C -1.037 174.009 174.900 0.243 0.000 1.166 78 G CA -0.357 44.798 45.100 0.092 0.000 0.884 78 G HN 0.739 nan 8.290 nan 0.000 0.514 79 F N -1.311 118.746 119.950 0.177 0.000 2.686 79 F HA 0.876 5.402 4.527 -0.000 0.000 0.311 79 F C -0.372 175.530 175.800 0.171 0.000 1.128 79 F CA -1.546 56.557 58.000 0.173 0.000 0.946 79 F CB 1.450 40.568 39.000 0.196 0.000 1.336 79 F HN 0.859 nan 8.300 nan 0.000 0.457 80 A N 0.564 123.576 122.820 0.319 0.000 2.594 80 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 80 A C -1.224 176.394 177.584 0.057 0.000 1.071 80 A CA -0.523 51.599 52.037 0.142 0.000 0.685 80 A CB 1.535 20.359 19.000 -0.294 0.000 1.285 80 A HN 1.101 nan 8.150 nan 0.000 0.405 81 T N -0.568 113.992 114.554 0.011 0.000 2.952 81 T HA 0.811 5.161 4.350 -0.000 0.000 0.286 81 T C 0.229 174.796 174.700 -0.222 0.000 1.024 81 T CA 0.466 62.457 62.100 -0.182 0.000 1.029 81 T CB 1.380 70.123 68.868 -0.209 0.000 1.094 81 T HN 2.077 nan 8.240 nan 0.000 0.515 82 G N 1.335 110.023 108.800 -0.187 0.000 2.488 82 G HA2 0.529 4.489 3.960 -0.000 0.000 0.301 82 G HA3 0.529 4.489 3.960 -0.000 0.000 0.301 82 G C -1.928 173.325 174.900 0.589 0.000 1.339 82 G CA -0.724 44.496 45.100 0.200 0.000 0.803 82 G HN 0.527 nan 8.290 nan 0.000 0.482 83 F N 0.341 120.591 119.950 0.500 0.000 2.375 83 F HA 0.649 5.176 4.527 -0.000 0.000 0.333 83 F C 1.358 177.595 175.800 0.729 0.000 1.104 83 F CA 0.516 58.857 58.000 0.569 0.000 1.149 83 F CB 1.812 41.084 39.000 0.454 0.000 1.190 83 F HN 1.030 nan 8.300 nan 0.000 0.533 84 G N 0.424 109.572 108.800 0.579 0.000 3.611 84 G HA2 0.322 4.282 3.960 -0.000 0.000 0.217 84 G HA3 0.322 4.282 3.960 -0.000 0.000 0.217 84 G C 0.590 175.501 174.900 0.018 0.000 1.023 84 G CA 0.383 45.628 45.100 0.241 0.000 0.887 84 G HN 1.467 nan 8.290 nan 0.000 0.420 85 G N 1.232 110.078 108.800 0.077 0.000 2.552 85 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.265 85 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.265 85 G C -0.734 174.145 174.900 -0.035 0.000 1.234 85 G CA 1.006 46.145 45.100 0.065 0.000 0.944 85 G HN 0.695 nan 8.290 nan 0.000 0.568 86 P HA 0.003 nan 4.420 nan 0.000 0.215 86 P C -0.896 176.368 177.300 -0.060 0.000 1.157 86 P CA 3.057 66.151 63.100 -0.009 0.000 0.868 86 P CB -0.640 31.074 31.700 0.022 0.000 0.788 87 P HA -0.059 nan 4.420 nan 0.000 0.223 87 P C 1.281 178.572 177.300 -0.014 0.000 1.151 87 P CA 1.463 64.526 63.100 -0.061 0.000 0.787 87 P CB -0.384 31.262 31.700 -0.090 0.000 0.788 88 A N 0.055 122.775 122.820 -0.166 0.000 1.873 88 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 88 A C 2.517 179.947 177.584 -0.257 0.000 1.186 88 A CA 1.647 53.473 52.037 -0.352 0.000 0.616 88 A CB -1.693 16.712 19.000 -0.991 0.000 0.823 88 A HN 0.221 nan 8.150 nan 0.000 0.442 89 C N -2.798 116.372 119.300 -0.217 0.000 2.413 89 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 89 C C 2.321 177.490 174.990 0.298 0.000 1.265 89 C CA 0.716 59.785 59.018 0.086 0.000 1.752 89 C CB -1.689 26.139 27.740 0.146 0.000 1.998 89 C HN 0.834 nan 8.230 nan 0.000 0.489 90 W N 1.109 122.428 121.300 0.031 0.000 2.335 90 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 90 W C 2.196 178.853 176.519 0.230 0.000 1.213 90 W CA 1.426 58.833 57.345 0.105 0.000 1.274 90 W CB -0.388 29.004 29.460 -0.114 0.000 1.148 90 W HN 0.209 nan 8.180 nan 0.000 0.498 91 L N -0.485 120.979 121.223 0.402 0.000 2.201 91 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 91 L C 2.215 179.203 176.870 0.196 0.000 1.105 91 L CA 0.675 55.682 54.840 0.278 0.000 0.775 91 L CB -1.107 41.188 42.059 0.394 0.000 0.913 91 L HN -0.145 nan 8.230 nan 0.000 0.440 92 V N -0.395 119.640 119.914 0.202 0.000 2.252 92 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 92 V C 2.404 178.410 176.094 -0.148 0.000 1.056 92 V CA 1.955 64.293 62.300 0.062 0.000 1.022 92 V CB -0.689 31.031 31.823 -0.172 0.000 0.641 92 V HN 0.513 nan 8.190 nan 0.000 0.445 93 H N -1.406 117.658 119.070 -0.010 0.000 2.486 93 H HA 0.085 4.641 4.556 -0.000 0.000 0.287 93 H C 2.419 177.537 175.328 -0.350 0.000 1.010 93 H CA 0.857 56.770 56.048 -0.225 0.000 1.324 93 H CB 0.151 29.636 29.762 -0.461 0.000 1.446 93 H HN 0.419 nan 8.280 nan 0.000 0.537 94 Q N -0.046 119.557 119.800 -0.328 0.000 2.096 94 Q HA -0.066 4.273 4.340 -0.000 0.000 0.197 94 Q C 1.821 177.641 176.000 -0.299 0.000 0.964 94 Q CA 1.163 56.676 55.803 -0.482 0.000 0.838 94 Q CB 0.120 28.254 28.738 -1.007 0.000 0.906 94 Q HN 0.660 nan 8.270 nan 0.000 0.444 95 H N -1.740 117.103 119.070 -0.378 0.000 2.368 95 H HA 0.065 4.621 4.556 -0.000 0.000 0.311 95 H C 1.282 176.423 175.328 -0.312 0.000 1.042 95 H CA 0.293 56.078 56.048 -0.439 0.000 1.377 95 H CB 0.501 29.804 29.762 -0.765 0.000 1.473 95 H HN 0.064 nan 8.280 nan 0.000 0.593 96 F N 1.018 121.072 119.950 0.172 0.000 2.473 96 F HA 0.048 4.575 4.527 -0.000 0.000 0.294 96 F C 2.398 178.273 175.800 0.124 0.000 1.103 96 F CA 0.708 58.827 58.000 0.199 0.000 1.442 96 F CB -0.321 38.750 39.000 0.118 0.000 1.097 96 F HN 0.281 nan 8.300 nan 0.000 0.547 97 E N 1.707 121.984 120.200 0.129 0.000 2.130 97 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 97 E C 2.392 178.976 176.600 -0.027 0.000 0.998 97 E CA 1.742 58.166 56.400 0.041 0.000 0.806 97 E CB -0.129 29.566 29.700 -0.008 0.000 0.738 97 E HN 0.486 nan 8.360 nan 0.000 0.459 98 R N -0.255 120.138 120.500 -0.177 0.000 2.139 98 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 98 R C 1.707 177.820 176.300 -0.312 0.000 1.145 98 R CA 1.924 57.828 56.100 -0.327 0.000 0.976 98 R CB -0.771 29.220 30.300 -0.515 0.000 0.866 98 R HN 0.204 nan 8.270 nan 0.000 0.449 99 F N 0.685 120.672 119.950 0.062 0.000 2.615 99 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 99 F C 1.860 177.686 175.800 0.044 0.000 1.124 99 F CA 0.435 58.469 58.000 0.056 0.000 1.451 99 F CB -0.012 39.031 39.000 0.073 0.000 1.103 99 F HN -0.086 nan 8.300 nan 0.000 0.569 100 L N -0.839 120.490 121.223 0.177 0.000 2.316 100 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 100 L C 0.689 177.605 176.870 0.077 0.000 1.070 100 L CA 0.037 54.953 54.840 0.127 0.000 0.820 100 L CB -0.026 42.105 42.059 0.120 0.000 0.992 100 L HN -0.155 nan 8.230 nan 0.000 0.466 101 I N 1.449 122.050 120.570 0.051 0.000 2.587 101 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 101 I C 1.411 177.547 176.117 0.031 0.000 1.134 101 I CA 1.047 62.367 61.300 0.034 0.000 1.410 101 I CB -0.209 37.798 38.000 0.011 0.000 1.392 101 I HN 0.457 nan 8.210 nan 0.000 0.545 102 G N 4.919 113.740 108.800 0.035 0.000 2.241 102 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 102 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 102 G C 0.542 175.465 174.900 0.039 0.000 0.998 102 G CA 0.081 45.200 45.100 0.033 0.000 0.621 102 G HN 0.973 nan 8.290 nan 0.000 0.519 103 A N 0.372 123.219 122.820 0.046 0.000 2.386 103 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 103 A C 0.346 177.952 177.584 0.036 0.000 1.082 103 A CA 0.474 52.537 52.037 0.042 0.000 0.789 103 A CB 0.320 19.352 19.000 0.052 0.000 1.025 103 A HN 0.372 nan 8.150 nan 0.000 0.490 104 D N 2.093 122.504 120.400 0.018 0.000 2.371 104 D HA 0.159 4.799 4.640 -0.000 0.000 0.256 104 D C -1.512 174.754 176.300 -0.056 0.000 1.193 104 D CA -1.298 52.700 54.000 -0.002 0.000 0.881 104 D CB 1.156 41.935 40.800 -0.036 0.000 1.143 104 D HN 0.233 nan 8.370 nan 0.000 0.473 105 P HA 0.003 nan 4.420 nan 0.000 0.236 105 P C 0.837 177.976 177.300 -0.270 0.000 1.177 105 P CA 0.326 63.365 63.100 -0.102 0.000 0.773 105 P CB 0.323 32.024 31.700 0.002 0.000 0.878 106 R N -0.244 120.023 120.500 -0.388 0.000 2.316 106 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 106 R C 0.412 176.531 176.300 -0.302 0.000 1.029 106 R CA 0.290 56.115 56.100 -0.458 0.000 1.018 106 R CB -0.574 29.375 30.300 -0.586 0.000 0.888 106 R HN 0.138 nan 8.270 nan 0.000 0.471 107 N N 1.134 119.711 118.700 -0.206 0.000 3.259 107 N HA -0.025 4.715 4.740 -0.000 0.000 0.308 107 N C 0.804 176.253 175.510 -0.102 0.000 1.334 107 N CA 0.293 53.269 53.050 -0.122 0.000 1.202 107 N CB 0.750 39.197 38.487 -0.067 0.000 1.485 107 N HN 0.239 nan 8.380 nan 0.000 0.549 108 T N -2.470 111.992 114.554 -0.152 0.000 2.812 108 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 108 T C 1.606 176.318 174.700 0.020 0.000 1.042 108 T CA 0.703 62.733 62.100 -0.117 0.000 1.140 108 T CB 0.093 68.813 68.868 -0.247 0.000 0.870 108 T HN 0.048 nan 8.240 nan 0.000 0.445 109 N N 1.579 120.292 118.700 0.022 0.000 2.104 109 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 109 N C 1.750 177.313 175.510 0.089 0.000 1.024 109 N CA 1.186 54.274 53.050 0.064 0.000 0.853 109 N CB -0.674 37.835 38.487 0.037 0.000 1.008 109 N HN 0.351 nan 8.380 nan 0.000 0.424 110 L N 0.833 122.083 121.223 0.045 0.000 2.044 110 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 110 L C 1.997 178.883 176.870 0.027 0.000 1.075 110 L CA 1.203 56.064 54.840 0.036 0.000 0.747 110 L CB -0.516 41.554 42.059 0.019 0.000 0.903 110 L HN 0.100 nan 8.230 nan 0.000 0.435 111 L N -1.497 119.746 121.223 0.033 0.000 2.046 111 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 111 L C 2.474 179.344 176.870 0.000 0.000 1.077 111 L CA 1.572 56.423 54.840 0.019 0.000 0.747 111 L CB -0.693 41.386 42.059 0.034 0.000 0.896 111 L HN 0.335 nan 8.230 nan 0.000 0.432 112 F N 0.995 120.911 119.950 -0.057 0.000 2.102 112 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 112 F C 2.601 178.374 175.800 -0.046 0.000 1.105 112 F CA 1.531 59.499 58.000 -0.053 0.000 1.239 112 F CB -0.055 38.932 39.000 -0.022 0.000 0.991 112 F HN -0.014 nan 8.300 nan 0.000 0.474 113 E N 0.741 120.968 120.200 0.045 0.000 2.110 113 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 113 E C 1.129 177.642 176.600 -0.145 0.000 0.988 113 E CA 0.701 57.093 56.400 -0.014 0.000 0.804 113 E CB -0.494 29.253 29.700 0.080 0.000 0.745 113 E HN 0.601 nan 8.360 nan 0.000 0.458 117 R N 0.772 121.208 120.500 -0.106 0.000 2.115 117 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 117 R C 2.020 178.297 176.300 -0.038 0.000 1.100 117 R CA 1.086 57.155 56.100 -0.051 0.000 0.980 117 R CB -0.149 30.173 30.300 0.037 0.000 0.875 117 R HN 0.370 nan 8.270 nan 0.000 0.445 118 A N 1.007 123.798 122.820 -0.047 0.000 2.067 118 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 118 A C 1.271 179.044 177.584 0.315 0.000 1.156 118 A CA 0.788 52.927 52.037 0.171 0.000 0.683 118 A CB -0.072 19.080 19.000 0.253 0.000 0.808 118 A HN 0.358 nan 8.150 nan 0.000 0.455 122 Y N 0.562 120.442 120.300 -0.699 0.000 2.563 122 Y HA 0.900 5.450 4.550 -0.000 0.000 0.250 122 Y C 1.027 176.729 175.900 -0.330 0.000 1.126 122 Y CA -0.286 57.533 58.100 -0.467 0.000 1.231 122 Y CB 0.128 38.245 38.460 -0.572 0.000 1.288 122 Y HN 0.170 nan 8.280 nan 0.000 0.537 123 G N 0.738 109.111 108.800 -0.711 0.000 3.110 123 G HA2 0.360 4.319 3.960 -0.000 0.000 0.207 123 G HA3 0.360 4.319 3.960 -0.000 0.000 0.207 123 G C 0.408 175.046 174.900 -0.436 0.000 1.841 123 G CA -0.062 44.644 45.100 -0.656 0.000 0.751 123 G HN 0.140 nan 8.290 nan 0.000 0.771 124 R N -1.213 118.990 120.500 -0.494 0.000 3.075 124 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 124 R C 0.110 176.373 176.300 -0.062 0.000 0.799 124 R CA 2.081 58.025 56.100 -0.260 0.000 1.783 124 R CB -1.328 28.890 30.300 -0.136 0.000 1.344 124 R HN 0.429 nan 8.270 nan 0.000 0.587 125 K N 0.033 120.279 120.400 -0.258 0.000 2.482 125 K HA 0.558 4.878 4.320 -0.000 0.000 0.257 125 K C 0.335 176.421 176.600 -0.856 0.000 0.969 125 K CA -0.150 55.796 56.287 -0.569 0.000 0.842 125 K CB 2.526 34.849 32.500 -0.295 0.000 1.359 125 K HN 0.314 nan 8.250 nan 0.000 0.441 126 G N 0.856 108.635 108.800 -1.702 0.000 2.488 126 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.237 126 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.237 126 G C 0.420 174.916 174.900 -0.673 0.000 1.209 126 G CA 0.172 44.695 45.100 -0.963 0.000 0.929 126 G HN 0.517 nan 8.290 nan 0.000 0.578 127 L N 2.466 123.453 121.223 -0.394 0.000 2.012 127 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 127 L C 0.449 177.210 176.870 -0.183 0.000 1.073 127 L CA 3.589 58.261 54.840 -0.279 0.000 0.748 127 L CB -1.321 40.669 42.059 -0.115 0.000 0.891 127 L HN 0.456 nan 8.230 nan 0.000 0.431 128 P HA -0.098 nan 4.420 nan 0.000 0.223 128 P C 1.815 179.047 177.300 -0.113 0.000 1.151 128 P CA 1.064 64.159 63.100 -0.007 0.000 0.787 128 P CB -0.067 31.575 31.700 -0.096 0.000 0.788 129 I N -0.471 119.979 120.570 -0.201 0.000 2.500 129 I HA -0.062 4.108 4.170 -0.000 0.000 0.252 129 I C 2.198 178.282 176.117 -0.055 0.000 1.142 129 I CA 0.940 62.172 61.300 -0.113 0.000 1.451 129 I CB -1.865 36.106 38.000 -0.048 0.000 1.093 129 I HN -0.091 nan 8.210 nan 0.000 0.430 130 A N 1.108 123.833 122.820 -0.158 0.000 1.933 130 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 130 A C 2.529 180.204 177.584 0.152 0.000 1.175 130 A CA 1.759 53.769 52.037 -0.044 0.000 0.628 130 A CB -0.909 17.895 19.000 -0.326 0.000 0.814 130 A HN 0.240 nan 8.150 nan 0.000 0.444 131 V N 0.450 120.419 119.914 0.091 0.000 2.332 131 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 131 V C 2.415 178.519 176.094 0.017 0.000 1.055 131 V CA 2.070 64.466 62.300 0.161 0.000 1.038 131 V CB -0.788 31.107 31.823 0.120 0.000 0.651 131 V HN 0.583 nan 8.190 nan 0.000 0.450 132 I N 0.198 120.657 120.570 -0.185 0.000 2.179 132 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 132 I C 2.631 178.755 176.117 0.012 0.000 1.088 132 I CA 1.598 62.757 61.300 -0.236 0.000 1.357 132 I CB -0.601 37.227 38.000 -0.287 0.000 1.051 132 I HN 0.288 nan 8.210 nan 0.000 0.409 133 S N 0.803 116.555 115.700 0.086 0.000 2.368 133 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 133 S C 2.091 176.715 174.600 0.040 0.000 1.044 133 S CA 1.649 59.908 58.200 0.098 0.000 1.062 133 S CB -0.597 62.684 63.200 0.134 0.000 0.931 133 S HN 0.249 nan 8.310 nan 0.000 0.440 134 V N 1.749 121.696 119.914 0.054 0.000 2.358 134 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 134 V C 2.074 178.167 176.094 -0.001 0.000 1.047 134 V CA 1.441 63.715 62.300 -0.042 0.000 1.035 134 V CB -0.706 31.059 31.823 -0.097 0.000 0.658 134 V HN 0.416 nan 8.190 nan 0.000 0.452 135 I N 0.577 121.184 120.570 0.061 0.000 2.226 135 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 135 I C 2.316 178.481 176.117 0.080 0.000 1.100 135 I CA 2.250 63.590 61.300 0.068 0.000 1.374 135 I CB -0.379 37.647 38.000 0.044 0.000 1.057 135 I HN 0.404 nan 8.210 nan 0.000 0.413 136 D N 0.808 121.267 120.400 0.098 0.000 2.117 136 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 136 D C 2.246 178.708 176.300 0.270 0.000 0.982 136 D CA 1.154 55.258 54.000 0.173 0.000 0.828 136 D CB 0.002 40.930 40.800 0.214 0.000 0.967 136 D HN 0.220 nan 8.370 nan 0.000 0.464 137 L N 0.124 121.443 121.223 0.160 0.000 2.046 137 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 137 L C 2.595 179.630 176.870 0.276 0.000 1.077 137 L CA 1.134 56.071 54.840 0.162 0.000 0.747 137 L CB -0.499 41.341 42.059 -0.365 0.000 0.896 137 L HN 0.117 nan 8.230 nan 0.000 0.432 138 A N -0.110 122.791 122.820 0.135 0.000 1.972 138 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 138 A C 2.252 179.917 177.584 0.135 0.000 1.169 138 A CA 1.320 53.444 52.037 0.146 0.000 0.635 138 A CB -0.597 18.484 19.000 0.135 0.000 0.810 138 A HN 0.349 nan 8.150 nan 0.000 0.446 139 L N -2.600 118.685 121.223 0.103 0.000 2.017 139 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 139 L C 2.572 179.395 176.870 -0.077 0.000 1.073 139 L CA 1.482 56.312 54.840 -0.017 0.000 0.745 139 L CB -0.487 41.505 42.059 -0.111 0.000 0.894 139 L HN 0.615 nan 8.230 nan 0.000 0.432 140 W N 0.263 121.592 121.300 0.048 0.000 2.374 140 W HA -0.219 4.441 4.660 -0.000 0.000 0.288 140 W C 2.371 178.781 176.519 -0.182 0.000 1.218 140 W CA 1.256 58.574 57.345 -0.045 0.000 1.245 140 W CB -0.259 29.205 29.460 0.007 0.000 1.126 140 W HN 0.231 nan 8.180 nan 0.000 0.545 141 D N -0.004 120.487 120.400 0.150 0.000 2.097 141 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 141 D C 2.058 178.335 176.300 -0.038 0.000 0.984 141 D CA 1.234 55.229 54.000 -0.007 0.000 0.826 141 D CB -0.407 40.448 40.800 0.093 0.000 0.973 141 D HN -0.021 nan 8.370 nan 0.000 0.460 142 L N 0.325 121.556 121.223 0.013 0.000 1.990 142 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 142 L C 2.225 179.118 176.870 0.038 0.000 1.072 142 L CA 1.681 56.538 54.840 0.029 0.000 0.755 142 L CB -0.647 41.446 42.059 0.055 0.000 0.889 142 L HN 0.181 nan 8.230 nan 0.000 0.432 143 L N -0.957 120.278 121.223 0.021 0.000 2.083 143 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 143 L C 2.535 179.447 176.870 0.070 0.000 1.083 143 L CA 1.215 56.096 54.840 0.068 0.000 0.752 143 L CB -1.362 40.626 42.059 -0.118 0.000 0.899 143 L HN 0.472 nan 8.230 nan 0.000 0.433 144 G N -0.029 108.772 108.800 0.002 0.000 2.418 144 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 144 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 144 G C 1.701 176.586 174.900 -0.024 0.000 1.158 144 G CA 0.541 45.621 45.100 -0.033 0.000 0.771 144 G HN 0.286 nan 8.290 nan 0.000 0.545 145 K N -0.062 120.321 120.400 -0.028 0.000 2.057 145 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 145 K C 2.593 179.179 176.600 -0.024 0.000 1.050 145 K CA 0.933 57.207 56.287 -0.021 0.000 0.935 145 K CB -0.257 32.233 32.500 -0.017 0.000 0.715 145 K HN 0.199 nan 8.250 nan 0.000 0.439 146 V N 1.546 121.442 119.914 -0.031 0.000 2.287 146 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 146 V C 2.069 178.116 176.094 -0.078 0.000 1.053 146 V CA 1.705 63.940 62.300 -0.110 0.000 1.027 146 V CB -0.439 31.231 31.823 -0.256 0.000 0.646 146 V HN 0.283 nan 8.190 nan 0.000 0.447 147 R N -0.161 120.342 120.500 0.006 0.000 2.299 147 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 147 R C 0.961 177.261 176.300 -0.000 0.000 0.971 147 R CA 0.264 56.380 56.100 0.027 0.000 1.030 147 R CB -0.575 29.771 30.300 0.077 0.000 0.932 147 R HN 0.656 nan 8.270 nan 0.000 0.477 148 N N 1.534 120.227 118.700 -0.012 0.000 2.725 148 N HA -0.198 4.541 4.740 -0.000 0.000 0.251 148 N C -1.205 174.295 175.510 -0.016 0.000 1.031 148 N CA 0.637 53.680 53.050 -0.012 0.000 0.720 148 N CB -0.366 38.115 38.487 -0.009 0.000 0.930 148 N HN 0.418 nan 8.380 nan 0.000 0.543 149 E N -0.189 119.995 120.200 -0.025 0.000 2.343 149 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 149 E C -2.595 173.964 176.600 -0.070 0.000 0.895 149 E CA -1.864 54.505 56.400 -0.052 0.000 0.767 149 E CB 2.186 31.854 29.700 -0.053 0.000 1.248 149 E HN 0.116 nan 8.360 nan 0.000 0.440 150 P HA 0.052 nan 4.420 nan 0.000 0.281 150 P C 0.705 177.934 177.300 -0.118 0.000 1.249 150 P CA -0.267 62.800 63.100 -0.055 0.000 0.810 150 P CB 1.040 32.780 31.700 0.066 0.000 1.008 151 V N 1.771 121.589 119.914 -0.161 0.000 2.392 151 V HA -0.284 3.835 4.120 -0.000 0.000 0.249 151 V C 2.327 178.428 176.094 0.011 0.000 1.059 151 V CA 2.404 64.578 62.300 -0.211 0.000 1.051 151 V CB -1.809 29.559 31.823 -0.758 0.000 0.658 151 V HN 0.653 nan 8.190 nan 0.000 0.455 152 Y N 0.808 121.234 120.300 0.211 0.000 2.333 152 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 152 Y C 2.277 178.208 175.900 0.051 0.000 1.144 152 Y CA 1.140 59.317 58.100 0.129 0.000 1.228 152 Y CB -0.496 38.036 38.460 0.121 0.000 0.985 152 Y HN 0.028 nan 8.280 nan 0.000 0.542 153 R N 0.055 120.284 120.500 -0.452 0.000 2.299 153 R HA 0.089 4.429 4.340 -0.000 0.000 0.197 153 R C 1.093 177.330 176.300 -0.104 0.000 0.971 153 R CA 0.307 56.213 56.100 -0.323 0.000 1.030 153 R CB -0.087 29.960 30.300 -0.423 0.000 0.932 153 R HN 0.397 nan 8.270 nan 0.000 0.477 154 L N 0.180 121.382 121.223 -0.035 0.000 2.513 154 L HA 0.162 4.502 4.340 -0.000 0.000 0.222 154 L C 1.699 178.626 176.870 0.095 0.000 1.096 154 L CA 1.034 55.919 54.840 0.075 0.000 0.857 154 L CB -0.045 42.137 42.059 0.204 0.000 1.026 154 L HN 0.064 nan 8.230 nan 0.000 0.469 155 I N -4.579 116.002 120.570 0.019 0.000 3.856 155 I HA 0.638 4.808 4.170 -0.000 0.000 0.330 155 I C 0.984 177.096 176.117 -0.009 0.000 1.546 155 I CA 0.391 61.677 61.300 -0.023 0.000 1.132 155 I CB 0.195 38.098 38.000 -0.161 0.000 1.157 155 I HN 0.128 nan 8.210 nan 0.000 0.440 156 G N 0.347 109.152 108.800 0.009 0.000 2.367 156 G HA2 0.169 4.129 3.960 -0.000 0.000 0.181 156 G HA3 0.169 4.129 3.960 -0.000 0.000 0.181 156 G C 0.601 175.513 174.900 0.019 0.000 1.000 156 G CA -0.332 44.768 45.100 0.001 0.000 0.693 156 G HN 1.379 nan 8.290 nan 0.000 0.480 157 G N -0.344 108.491 108.800 0.059 0.000 2.418 157 G HA2 0.462 4.422 3.960 -0.000 0.000 0.206 157 G HA3 0.462 4.422 3.960 -0.000 0.000 0.206 157 G C 0.099 175.148 174.900 0.249 0.000 1.202 157 G CA 1.032 46.201 45.100 0.114 0.000 1.061 157 G HN 2.108 nan 8.290 nan 0.000 0.563 158 A N -0.472 122.470 122.820 0.203 0.000 2.304 158 A HA 0.808 5.128 4.320 -0.000 0.000 0.323 158 A C 1.049 178.638 177.584 0.009 0.000 1.195 158 A CA 0.958 53.049 52.037 0.089 0.000 0.826 158 A CB 1.210 20.256 19.000 0.078 0.000 1.184 158 A HN 2.173 nan 8.150 nan 0.000 0.496 159 T N -1.084 113.444 114.554 -0.044 0.000 3.022 159 T HA 0.243 4.592 4.350 -0.000 0.000 0.250 159 T C 0.434 175.097 174.700 -0.062 0.000 1.060 159 T CA 0.362 62.428 62.100 -0.057 0.000 1.013 159 T CB -0.337 68.480 68.868 -0.086 0.000 0.982 159 T HN 0.771 nan 8.240 nan 0.000 0.508 160 K N 0.017 120.374 120.400 -0.071 0.000 2.532 160 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 160 K C 0.051 176.611 176.600 -0.067 0.000 0.948 160 K CA -0.777 55.471 56.287 -0.065 0.000 0.842 160 K CB 2.073 34.531 32.500 -0.070 0.000 1.392 160 K HN -0.115 nan 8.250 nan 0.000 0.436 161 E N 0.940 121.110 120.200 -0.049 0.000 2.216 161 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 161 E C -0.243 176.335 176.600 -0.037 0.000 0.988 161 E CA 0.638 57.014 56.400 -0.041 0.000 0.834 161 E CB 0.539 30.224 29.700 -0.025 0.000 0.772 161 E HN 0.462 nan 8.360 nan 0.000 0.479 162 R N 0.278 120.764 120.500 -0.023 0.000 2.621 162 R HA 0.358 4.698 4.340 -0.000 0.000 0.284 162 R C -1.540 174.787 176.300 0.044 0.000 0.998 162 R CA -0.533 55.586 56.100 0.032 0.000 0.895 162 R CB 1.232 31.547 30.300 0.026 0.000 1.195 162 R HN 0.003 nan 8.270 nan 0.000 0.450 163 L N 4.170 125.456 121.223 0.106 0.000 2.265 163 L HA 0.334 4.673 4.340 -0.000 0.000 0.289 163 L C -0.782 176.258 176.870 0.282 0.000 1.033 163 L CA -0.444 54.463 54.840 0.112 0.000 0.814 163 L CB 1.378 43.493 42.059 0.093 0.000 1.203 163 L HN 0.561 nan 8.230 nan 0.000 0.423 164 D N 4.489 125.025 120.400 0.226 0.000 2.232 164 D HA 0.307 4.947 4.640 -0.000 0.000 0.242 164 D C -0.712 175.922 176.300 0.557 0.000 1.093 164 D CA 0.149 54.389 54.000 0.400 0.000 0.845 164 D CB 1.392 42.327 40.800 0.225 0.000 1.124 164 D HN 0.120 nan 8.370 nan 0.000 0.467 165 F N 1.930 122.183 119.950 0.505 0.000 2.443 165 F HA 0.277 4.804 4.527 -0.000 0.000 0.335 165 F C 0.361 176.424 175.800 0.438 0.000 1.104 165 F CA -1.264 57.029 58.000 0.487 0.000 1.013 165 F CB 1.131 40.384 39.000 0.421 0.000 1.136 165 F HN 0.257 nan 8.300 nan 0.000 0.470 166 Y N 1.105 121.486 120.300 0.135 0.000 2.453 166 Y HA 0.659 5.209 4.550 -0.000 0.000 0.326 166 Y C -0.638 175.121 175.900 -0.234 0.000 1.186 166 Y CA -2.002 55.860 58.100 -0.398 0.000 1.200 166 Y CB 0.816 38.636 38.460 -1.066 0.000 1.247 166 Y HN 0.628 nan 8.280 nan 0.000 0.482 167 C N 2.448 121.542 119.300 -0.344 0.000 2.382 167 C HA 0.699 5.159 4.460 -0.000 0.000 0.327 167 C C -0.429 174.409 174.990 -0.253 0.000 1.250 167 C CA -0.085 58.570 59.018 -0.604 0.000 1.707 167 C CB 0.278 27.377 27.740 -1.068 0.000 2.272 167 C HN 0.964 nan 8.230 nan 0.000 0.506 168 T N 4.474 118.914 114.554 -0.189 0.000 2.758 168 T HA 0.786 5.136 4.350 -0.000 0.000 0.285 168 T C 0.295 174.927 174.700 -0.113 0.000 0.981 168 T CA 0.307 62.367 62.100 -0.066 0.000 0.965 168 T CB 1.149 70.052 68.868 0.059 0.000 0.927 168 T HN 1.385 nan 8.240 nan 0.000 0.448 169 G N 3.850 112.476 108.800 -0.290 0.000 2.333 169 G HA2 0.326 4.286 3.960 -0.000 0.000 0.288 169 G HA3 0.326 4.286 3.960 -0.000 0.000 0.288 169 G C -2.596 171.842 174.900 -0.770 0.000 1.286 169 G CA -0.812 43.822 45.100 -0.776 0.000 0.865 169 G HN 0.299 nan 8.290 nan 0.000 0.506 170 P HA 0.173 nan 4.420 nan 0.000 0.236 170 P C -0.082 177.025 177.300 -0.321 0.000 1.177 170 P CA 0.947 63.730 63.100 -0.529 0.000 0.773 170 P CB 0.511 31.906 31.700 -0.508 0.000 0.878 171 E N 0.733 120.724 120.200 -0.349 0.000 2.593 171 E HA 0.193 4.543 4.350 -0.000 0.000 0.232 171 E C -1.964 174.505 176.600 -0.218 0.000 1.026 171 E CA -1.778 54.493 56.400 -0.215 0.000 0.772 171 E CB 1.575 31.178 29.700 -0.161 0.000 1.310 171 E HN 0.249 nan 8.360 nan 0.000 0.413 172 P HA -0.121 nan 4.420 nan 0.000 0.226 172 P C 1.252 178.456 177.300 -0.160 0.000 1.153 172 P CA 0.956 63.964 63.100 -0.152 0.000 0.777 172 P CB 0.091 31.705 31.700 -0.142 0.000 0.794 173 T N -1.476 112.980 114.554 -0.164 0.000 2.746 173 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 173 T C 2.119 176.717 174.700 -0.171 0.000 1.039 173 T CA 1.282 63.264 62.100 -0.197 0.000 1.142 173 T CB -1.196 67.593 68.868 -0.131 0.000 0.866 173 T HN 0.028 nan 8.240 nan 0.000 0.444 174 A N 2.358 125.107 122.820 -0.117 0.000 1.892 174 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 174 A C 2.869 180.439 177.584 -0.023 0.000 1.188 174 A CA 2.423 54.417 52.037 -0.071 0.000 0.631 174 A CB -1.542 17.416 19.000 -0.069 0.000 0.822 174 A HN 0.771 nan 8.150 nan 0.000 0.447 175 A N -0.612 122.190 122.820 -0.031 0.000 1.908 175 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 175 A C 2.171 179.848 177.584 0.155 0.000 1.181 175 A CA 2.073 54.173 52.037 0.106 0.000 0.627 175 A CB -0.492 18.524 19.000 0.026 0.000 0.818 175 A HN 0.553 nan 8.150 nan 0.000 0.445 176 K N -0.246 120.036 120.400 -0.197 0.000 2.057 176 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 176 K C 1.237 177.727 176.600 -0.182 0.000 1.049 176 K CA 0.835 56.831 56.287 -0.485 0.000 0.931 176 K CB -0.361 31.524 32.500 -1.025 0.000 0.714 176 K HN 0.502 nan 8.250 nan 0.000 0.440 180 F N 2.050 122.076 119.950 0.127 0.000 2.563 180 F HA 0.235 4.762 4.527 -0.000 0.000 0.363 180 F C 1.964 177.915 175.800 0.250 0.000 1.123 180 F CA -0.296 57.801 58.000 0.161 0.000 1.307 180 F CB 0.560 39.606 39.000 0.076 0.000 1.115 180 F HN 0.375 nan 8.300 nan 0.000 0.592 181 W N 1.849 123.340 121.300 0.318 0.000 2.699 181 W HA 0.375 5.035 4.660 -0.000 0.000 0.249 181 W C -0.098 176.316 176.519 -0.174 0.000 1.280 181 W CA 0.624 58.045 57.345 0.127 0.000 1.345 181 W CB -0.574 28.890 29.460 0.007 0.000 1.128 181 W HN 0.489 nan 8.180 nan 0.000 0.642 182 G N 0.023 108.411 108.800 -0.686 0.000 2.677 182 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 182 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 182 G C -1.491 173.039 174.900 -0.618 0.000 1.435 182 G CA -0.295 44.069 45.100 -1.226 0.000 0.826 182 G HN 0.214 nan 8.290 nan 0.000 0.491 183 G N -0.270 108.171 108.800 -0.598 0.000 2.643 183 G HA2 0.581 4.541 3.960 -0.000 0.000 0.305 183 G HA3 0.581 4.541 3.960 -0.000 0.000 0.305 183 G C -1.089 173.564 174.900 -0.412 0.000 1.387 183 G CA -0.648 44.278 45.100 -0.290 0.000 0.982 183 G HN 0.570 nan 8.290 nan 0.000 0.501 184 K N 1.653 121.879 120.400 -0.290 0.000 2.339 184 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 184 K C -0.080 176.400 176.600 -0.201 0.000 0.986 184 K CA -0.668 55.462 56.287 -0.262 0.000 0.866 184 K CB 1.572 34.025 32.500 -0.079 0.000 1.103 184 K HN 0.484 nan 8.250 nan 0.000 0.441 185 V N 2.067 121.852 119.914 -0.215 0.000 2.532 185 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 185 V C -2.459 173.670 176.094 0.058 0.000 1.041 185 V CA -2.399 59.829 62.300 -0.121 0.000 0.926 185 V CB 1.024 32.729 31.823 -0.196 0.000 0.992 185 V HN 0.699 nan 8.190 nan 0.000 0.457 186 P HA 0.285 nan 4.420 nan 0.000 0.275 186 P C -0.678 176.681 177.300 0.099 0.000 1.228 186 P CA -0.399 62.799 63.100 0.162 0.000 0.786 186 P CB 1.409 33.243 31.700 0.223 0.000 0.927 187 L N 6.048 127.323 121.223 0.087 0.000 2.319 187 L HA 0.269 4.609 4.340 -0.000 0.000 0.280 187 L C -1.490 175.276 176.870 -0.172 0.000 1.099 187 L CA -1.955 52.887 54.840 0.003 0.000 0.828 187 L CB 0.748 42.924 42.059 0.194 0.000 1.150 187 L HN 0.249 nan 8.230 nan 0.000 0.442 188 P HA -0.054 nan 4.420 nan 0.000 0.220 188 P C -0.377 176.508 177.300 -0.691 0.000 1.152 188 P CA 1.107 63.780 63.100 -0.712 0.000 0.812 188 P CB 0.127 31.149 31.700 -1.131 0.000 0.792 189 F N 0.105 120.038 119.950 -0.030 0.000 2.546 189 F HA 0.346 4.873 4.527 -0.000 0.000 0.320 189 F C 1.112 176.902 175.800 -0.016 0.000 1.076 189 F CA -1.100 56.902 58.000 0.002 0.000 0.928 189 F CB 0.808 39.829 39.000 0.034 0.000 1.189 189 F HN 0.012 nan 8.300 nan 0.000 0.465 190 C N 1.444 120.800 119.300 0.094 0.000 2.325 190 C HA 0.555 5.015 4.460 -0.000 0.000 0.370 190 C C -1.563 173.192 174.990 -0.392 0.000 1.217 190 C CA -1.907 57.017 59.018 -0.156 0.000 2.254 190 C CB 1.728 29.375 27.740 -0.154 0.000 2.282 190 C HN 0.677 nan 8.230 nan 0.000 0.564 191 P HA -0.083 nan 4.420 nan 0.000 0.218 191 P C 0.969 178.066 177.300 -0.338 0.000 1.148 191 P CA 1.622 64.221 63.100 -0.836 0.000 0.822 191 P CB -0.034 31.248 31.700 -0.696 0.000 0.784 192 D N -0.908 119.332 120.400 -0.266 0.000 2.312 192 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 192 D C 0.972 177.210 176.300 -0.102 0.000 0.964 192 D CA 0.819 54.712 54.000 -0.178 0.000 0.877 192 D CB -0.358 40.310 40.800 -0.219 0.000 0.924 192 D HN 0.202 nan 8.370 nan 0.000 0.515 193 D N 0.472 120.829 120.400 -0.071 0.000 2.378 193 D HA 0.056 4.696 4.640 -0.000 0.000 0.227 193 D C 1.526 177.810 176.300 -0.027 0.000 1.012 193 D CA 0.607 54.594 54.000 -0.021 0.000 0.905 193 D CB 0.357 41.183 40.800 0.044 0.000 0.895 193 D HN 0.214 nan 8.370 nan 0.000 0.532 194 G N 0.652 109.434 108.800 -0.031 0.000 2.598 194 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 194 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 194 G C 0.711 175.599 174.900 -0.020 0.000 1.302 194 G CA 0.017 45.093 45.100 -0.041 0.000 0.903 194 G HN 0.288 nan 8.290 nan 0.000 0.575 195 H N 0.534 119.637 119.070 0.055 0.000 2.423 195 H HA -0.007 4.549 4.556 -0.000 0.000 0.297 195 H C 2.602 177.931 175.328 0.003 0.000 1.075 195 H CA 1.551 57.620 56.048 0.034 0.000 1.342 195 H CB 0.056 29.825 29.762 0.012 0.000 1.395 195 H HN 0.513 nan 8.280 nan 0.000 0.530 196 E N 0.521 120.769 120.200 0.080 0.000 2.051 196 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 196 E C 2.513 179.035 176.600 -0.130 0.000 0.991 196 E CA 0.886 57.270 56.400 -0.028 0.000 0.799 196 E CB -0.345 29.319 29.700 -0.060 0.000 0.748 196 E HN 0.518 nan 8.360 nan 0.000 0.449 197 G N 1.445 110.157 108.800 -0.148 0.000 2.442 197 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 197 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 197 G C 1.726 176.654 174.900 0.046 0.000 1.141 197 G CA 0.757 45.731 45.100 -0.210 0.000 0.763 197 G HN 0.239 nan 8.290 nan 0.000 0.554 198 L N -0.260 121.043 121.223 0.134 0.000 2.027 198 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 198 L C 3.157 180.078 176.870 0.084 0.000 1.074 198 L CA 1.119 56.030 54.840 0.118 0.000 0.745 198 L CB -0.186 41.859 42.059 -0.024 0.000 0.898 198 L HN 0.114 nan 8.230 nan 0.000 0.433 199 R N -0.386 120.147 120.500 0.056 0.000 2.105 199 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 199 R C 2.246 178.586 176.300 0.066 0.000 1.135 199 R CA 1.623 57.754 56.100 0.052 0.000 0.967 199 R CB -0.154 30.165 30.300 0.032 0.000 0.861 199 R HN 0.338 nan 8.270 nan 0.000 0.442 200 K N -0.156 120.261 120.400 0.029 0.000 2.167 200 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 200 K C 1.768 178.536 176.600 0.280 0.000 1.052 200 K CA 0.772 57.104 56.287 0.075 0.000 0.956 200 K CB 0.060 32.441 32.500 -0.199 0.000 0.735 200 K HN 0.076 nan 8.250 nan 0.000 0.451 201 N N 0.452 119.340 118.700 0.313 0.000 2.120 201 N HA -0.142 4.597 4.740 -0.000 0.000 0.188 201 N C 1.740 177.465 175.510 0.358 0.000 1.024 201 N CA 1.132 54.413 53.050 0.385 0.000 0.852 201 N CB -0.318 38.391 38.487 0.370 0.000 1.003 201 N HN -0.063 nan 8.380 nan 0.000 0.424 202 V N 1.242 121.305 119.914 0.249 0.000 2.295 202 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 202 V C 2.373 178.574 176.094 0.179 0.000 1.049 202 V CA 1.702 64.121 62.300 0.200 0.000 1.024 202 V CB -0.535 31.365 31.823 0.129 0.000 0.648 202 V HN 0.241 nan 8.190 nan 0.000 0.447 203 E N 0.145 120.447 120.200 0.170 0.000 2.106 203 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 203 E C 1.877 178.561 176.600 0.140 0.000 0.984 203 E CA 1.269 57.745 56.400 0.127 0.000 0.806 203 E CB -0.522 29.243 29.700 0.108 0.000 0.750 203 E HN 0.520 nan 8.360 nan 0.000 0.458 204 F N 0.503 120.504 119.950 0.084 0.000 2.091 204 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 204 F C 1.802 177.622 175.800 0.034 0.000 1.103 204 F CA 1.708 59.744 58.000 0.060 0.000 1.228 204 F CB -0.181 38.911 39.000 0.154 0.000 0.984 204 F HN 0.068 nan 8.300 nan 0.000 0.477 205 L N -0.533 120.775 121.223 0.142 0.000 2.209 205 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 205 L C 2.649 179.509 176.870 -0.016 0.000 1.094 205 L CA 0.764 55.636 54.840 0.053 0.000 0.790 205 L CB -0.642 41.518 42.059 0.168 0.000 0.932 205 L HN 0.024 nan 8.230 nan 0.000 0.447 206 R N 1.510 122.015 120.500 0.008 0.000 2.096 206 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 206 R C 2.317 178.577 176.300 -0.066 0.000 1.127 206 R CA 1.984 58.077 56.100 -0.011 0.000 0.968 206 R CB -0.051 30.258 30.300 0.015 0.000 0.861 206 R HN 0.372 nan 8.270 nan 0.000 0.440 207 K N -1.261 119.055 120.400 -0.140 0.000 2.148 207 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 207 K C 1.512 177.957 176.600 -0.259 0.000 1.050 207 K CA 1.884 58.044 56.287 -0.213 0.000 0.942 207 K CB -0.292 32.050 32.500 -0.264 0.000 0.724 207 K HN 0.378 nan 8.250 nan 0.000 0.446 208 H N -0.513 118.419 119.070 -0.231 0.000 2.372 208 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 208 H C 2.095 177.338 175.328 -0.141 0.000 1.065 208 H CA 1.016 56.925 56.048 -0.231 0.000 1.364 208 H CB 0.183 29.745 29.762 -0.333 0.000 1.406 208 H HN 0.096 nan 8.280 nan 0.000 0.521 209 R N 1.549 122.052 120.500 0.005 0.000 2.091 209 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 209 R C 1.910 178.204 176.300 -0.011 0.000 1.136 209 R CA 1.854 57.950 56.100 -0.006 0.000 0.959 209 R CB -0.318 29.974 30.300 -0.014 0.000 0.856 209 R HN 0.390 nan 8.270 nan 0.000 0.437 210 E N -0.948 119.234 120.200 -0.030 0.000 2.107 210 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 210 E C 1.761 178.337 176.600 -0.040 0.000 0.982 210 E CA 0.998 57.377 56.400 -0.034 0.000 0.809 210 E CB -0.109 29.566 29.700 -0.041 0.000 0.756 210 E HN 0.472 nan 8.360 nan 0.000 0.459 211 A N 0.450 123.240 122.820 -0.050 0.000 1.902 211 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 211 A C 2.301 179.849 177.584 -0.061 0.000 1.181 211 A CA 1.686 53.690 52.037 -0.056 0.000 0.623 211 A CB -0.529 18.437 19.000 -0.057 0.000 0.818 211 A HN 0.291 nan 8.150 nan 0.000 0.443 212 V N -3.795 116.091 119.914 -0.047 0.000 3.608 212 V HA 0.524 4.644 4.120 -0.000 0.000 0.269 212 V C 1.145 177.222 176.094 -0.029 0.000 1.245 212 V CA 0.520 62.773 62.300 -0.079 0.000 1.138 212 V CB -1.266 30.524 31.823 -0.054 0.000 0.841 212 V HN 1.751 nan 8.190 nan 0.000 0.451 213 G N 1.352 110.147 108.800 -0.009 0.000 2.725 213 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 213 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 213 G C -1.288 173.629 174.900 0.028 0.000 1.357 213 G CA -0.025 45.077 45.100 0.003 0.000 0.866 213 G HN 0.366 nan 8.290 nan 0.000 0.548 214 P HA 0.137 nan 4.420 nan 0.000 0.227 214 P C 0.653 177.971 177.300 0.031 0.000 1.161 214 P CA 1.600 64.712 63.100 0.021 0.000 0.788 214 P CB 0.219 31.927 31.700 0.013 0.000 0.822 215 D N -1.703 118.732 120.400 0.058 0.000 2.388 215 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 215 D C 0.128 176.487 176.300 0.098 0.000 1.035 215 D CA -0.102 53.935 54.000 0.062 0.000 0.875 215 D CB -0.326 40.509 40.800 0.059 0.000 0.984 215 D HN 0.056 nan 8.370 nan 0.000 0.508 216 F N 2.395 122.321 119.950 -0.040 0.000 2.467 216 F HA 0.291 4.818 4.527 -0.000 0.000 0.362 216 F C -2.120 173.623 175.800 -0.095 0.000 1.090 216 F CA -2.529 55.440 58.000 -0.051 0.000 1.202 216 F CB 0.724 39.686 39.000 -0.065 0.000 1.113 216 F HN -0.255 nan 8.300 nan 0.000 0.541 217 P HA 0.186 nan 4.420 nan 0.000 0.267 217 P C -0.499 176.327 177.300 -0.790 0.000 1.209 217 P CA 0.573 63.300 63.100 -0.622 0.000 0.763 217 P CB 0.492 31.891 31.700 -0.502 0.000 0.816 221 D N 2.736 123.212 120.400 0.126 0.000 2.295 221 D HA 0.339 4.979 4.640 -0.000 0.000 0.248 221 D C 0.476 176.953 176.300 0.295 0.000 1.154 221 D CA -0.081 54.075 54.000 0.259 0.000 0.857 221 D CB 1.789 42.744 40.800 0.258 0.000 1.117 221 D HN 0.690 nan 8.370 nan 0.000 0.468 222 C N 4.190 123.705 119.300 0.359 0.000 2.974 222 C HA 0.149 4.609 4.460 -0.000 0.000 0.282 222 C C 0.422 175.611 174.990 0.331 0.000 1.292 222 C CA -0.688 58.537 59.018 0.345 0.000 1.710 222 C CB -2.120 25.855 27.740 0.391 0.000 2.036 222 C HN 0.772 nan 8.230 nan 0.000 0.629 226 L N 2.086 123.283 121.223 -0.045 0.000 2.578 226 L HA 0.733 5.073 4.340 -0.000 0.000 0.259 226 L C 0.134 176.955 176.870 -0.082 0.000 1.082 226 L CA -1.035 53.771 54.840 -0.057 0.000 0.843 226 L CB 0.489 42.611 42.059 0.106 0.000 1.535 226 L HN 0.502 nan 8.230 nan 0.000 0.510 227 N N -2.762 115.908 118.700 -0.050 0.000 2.831 227 N HA 0.357 5.097 4.740 -0.000 0.000 0.276 227 N C 0.029 175.500 175.510 -0.065 0.000 1.416 227 N CA -0.930 52.073 53.050 -0.078 0.000 0.799 227 N CB 1.200 39.640 38.487 -0.077 0.000 1.554 227 N HN 0.128 nan 8.380 nan 0.000 0.541 228 V N 0.001 119.850 119.914 -0.108 0.000 2.295 228 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 228 V C 2.071 178.125 176.094 -0.066 0.000 1.049 228 V CA 2.259 64.482 62.300 -0.128 0.000 1.024 228 V CB -0.966 30.769 31.823 -0.146 0.000 0.648 228 V HN 0.780 nan 8.190 nan 0.000 0.447 229 S N -1.396 114.286 115.700 -0.031 0.000 2.359 229 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 229 S C 1.869 176.481 174.600 0.019 0.000 1.035 229 S CA 2.023 60.218 58.200 -0.008 0.000 1.018 229 S CB -0.462 62.739 63.200 0.002 0.000 0.876 229 S HN 0.675 nan 8.310 nan 0.000 0.448 230 Y N 2.317 122.574 120.300 -0.073 0.000 2.242 230 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 230 Y C 2.620 178.483 175.900 -0.063 0.000 1.137 230 Y CA 1.692 59.753 58.100 -0.065 0.000 1.181 230 Y CB -0.714 37.706 38.460 -0.067 0.000 0.989 230 Y HN 0.186 nan 8.280 nan 0.000 0.527 231 T N 0.978 115.576 114.554 0.073 0.000 2.674 231 T HA -0.223 4.127 4.350 -0.000 0.000 0.265 231 T C 1.957 176.589 174.700 -0.114 0.000 1.039 231 T CA 2.082 64.158 62.100 -0.040 0.000 1.150 231 T CB -0.486 68.350 68.868 -0.052 0.000 0.864 231 T HN 0.323 nan 8.240 nan 0.000 0.427 232 I N 0.734 121.284 120.570 -0.032 0.000 2.226 232 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 232 I C 2.769 178.948 176.117 0.103 0.000 1.100 232 I CA 1.406 62.768 61.300 0.102 0.000 1.374 232 I CB -0.318 37.690 38.000 0.014 0.000 1.057 232 I HN 0.352 nan 8.210 nan 0.000 0.413 233 E N 0.871 121.038 120.200 -0.055 0.000 2.047 233 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 233 E C 2.213 178.707 176.600 -0.176 0.000 0.987 233 E CA 1.096 57.435 56.400 -0.101 0.000 0.799 233 E CB 0.023 29.631 29.700 -0.155 0.000 0.752 233 E HN 0.273 nan 8.360 nan 0.000 0.449 234 L N 0.494 121.524 121.223 -0.323 0.000 1.994 234 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 234 L C 2.294 178.993 176.870 -0.285 0.000 1.071 234 L CA 1.434 56.086 54.840 -0.315 0.000 0.745 234 L CB -0.606 41.238 42.059 -0.358 0.000 0.892 234 L HN 0.040 nan 8.230 nan 0.000 0.431 235 V N 0.018 119.622 119.914 -0.517 0.000 2.332 235 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 235 V C 2.692 178.549 176.094 -0.395 0.000 1.055 235 V CA 2.081 63.968 62.300 -0.687 0.000 1.038 235 V CB -0.758 30.479 31.823 -0.977 0.000 0.651 235 V HN 0.525 nan 8.190 nan 0.000 0.450 236 K N 0.204 120.447 120.400 -0.262 0.000 2.063 236 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 236 K C 2.072 178.676 176.600 0.006 0.000 1.048 236 K CA 1.674 57.962 56.287 0.002 0.000 0.928 236 K CB -0.267 32.318 32.500 0.142 0.000 0.713 236 K HN 0.466 nan 8.250 nan 0.000 0.442 237 A N -0.058 122.754 122.820 -0.014 0.000 2.119 237 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 237 A C 1.615 179.234 177.584 0.059 0.000 1.153 237 A CA 1.005 53.054 52.037 0.021 0.000 0.692 237 A CB -0.187 18.817 19.000 0.008 0.000 0.799 237 A HN 0.477 nan 8.150 nan 0.000 0.458 238 C N -0.575 118.776 119.300 0.083 0.000 2.760 238 C HA 0.418 4.877 4.460 -0.000 0.000 0.293 238 C C 1.856 176.923 174.990 0.129 0.000 1.383 238 C CA -0.506 58.604 59.018 0.153 0.000 1.771 238 C CB -1.647 26.287 27.740 0.324 0.000 2.353 238 C HN 0.602 nan 8.230 nan 0.000 0.578 239 L N 0.572 121.843 121.223 0.080 0.000 2.141 239 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 239 L C 1.909 178.817 176.870 0.063 0.000 1.094 239 L CA 1.382 56.263 54.840 0.069 0.000 0.763 239 L CB -0.166 41.928 42.059 0.059 0.000 0.908 239 L HN 0.359 nan 8.230 nan 0.000 0.437 240 D N -0.341 120.092 120.400 0.055 0.000 2.355 240 D HA 0.011 4.650 4.640 -0.000 0.000 0.218 240 D C 2.031 178.352 176.300 0.035 0.000 1.004 240 D CA 0.562 54.587 54.000 0.041 0.000 0.880 240 D CB 0.350 41.170 40.800 0.034 0.000 0.911 240 D HN 0.339 nan 8.370 nan 0.000 0.528 241 L N 0.447 121.697 121.223 0.045 0.000 2.554 241 L HA 0.022 4.362 4.340 -0.000 0.000 0.226 241 L C 0.101 176.972 176.870 0.002 0.000 1.137 241 L CA -0.015 54.840 54.840 0.026 0.000 0.863 241 L CB -0.442 41.641 42.059 0.040 0.000 0.985 241 L HN -0.078 nan 8.230 nan 0.000 0.451 242 N N 1.629 120.339 118.700 0.016 0.000 2.689 242 N HA -0.191 4.549 4.740 -0.000 0.000 0.263 242 N C -0.080 175.395 175.510 -0.059 0.000 0.987 242 N CA 0.673 53.721 53.050 -0.003 0.000 0.782 242 N CB -0.908 37.575 38.487 -0.007 0.000 0.903 242 N HN 0.167 nan 8.380 nan 0.000 0.547 243 I N 1.092 121.623 120.570 -0.065 0.000 2.683 243 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 243 I C 2.058 178.046 176.117 -0.215 0.000 1.175 243 I CA 0.213 61.375 61.300 -0.230 0.000 1.429 243 I CB 0.173 37.945 38.000 -0.380 0.000 1.371 243 I HN 0.361 nan 8.210 nan 0.000 0.569 244 N N 5.464 123.967 118.700 -0.328 0.000 2.062 244 N HA -0.098 4.641 4.740 -0.000 0.000 0.191 244 N C -0.185 175.282 175.510 -0.071 0.000 1.042 244 N CA 1.100 54.010 53.050 -0.233 0.000 0.845 244 N CB 0.321 38.578 38.487 -0.384 0.000 1.024 244 N HN 0.685 nan 8.380 nan 0.000 0.424 245 W N -0.854 120.292 121.300 -0.257 0.000 3.083 245 W HA 0.558 5.217 4.660 -0.000 0.000 0.333 245 W C -2.276 174.062 176.519 -0.302 0.000 1.217 245 W CA -1.386 55.840 57.345 -0.198 0.000 1.170 245 W CB -0.312 29.095 29.460 -0.088 0.000 1.437 245 W HN -0.155 nan 8.180 nan 0.000 0.557 246 W N 2.412 123.842 121.300 0.215 0.000 2.475 246 W HA 0.528 5.188 4.660 -0.000 0.000 0.317 246 W C -0.377 176.409 176.519 0.446 0.000 1.046 246 W CA -0.703 56.806 57.345 0.274 0.000 1.215 246 W CB 1.902 31.492 29.460 0.218 0.000 1.335 246 W HN 0.484 nan 8.180 nan 0.000 0.471 247 E N 2.415 122.984 120.200 0.615 0.000 2.187 247 E HA 0.176 4.526 4.350 -0.000 0.000 0.268 247 E C -0.076 176.794 176.600 0.450 0.000 0.896 247 E CA -0.376 56.323 56.400 0.497 0.000 0.766 247 E CB 0.896 30.902 29.700 0.511 0.000 1.142 247 E HN 0.563 nan 8.360 nan 0.000 0.408 248 E N 2.839 123.279 120.200 0.399 0.000 2.199 248 E HA -0.287 4.063 4.350 -0.000 0.000 0.208 248 E C 0.362 177.198 176.600 0.394 0.000 1.310 248 E CA 0.238 56.871 56.400 0.388 0.000 0.709 248 E CB -1.498 28.393 29.700 0.318 0.000 1.127 248 E HN 0.666 nan 8.360 nan 0.000 0.354 249 C N -0.422 119.174 119.300 0.494 0.000 2.440 249 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 249 C C 1.457 176.529 174.990 0.137 0.000 1.295 249 C CA 0.362 59.585 59.018 0.342 0.000 1.738 249 C CB -0.379 27.573 27.740 0.354 0.000 1.987 249 C HN 0.355 nan 8.230 nan 0.000 0.492 250 L N 0.483 121.752 121.223 0.076 0.000 2.344 250 L HA 0.319 4.658 4.340 -0.000 0.000 0.272 250 L C 0.551 177.419 176.870 -0.004 0.000 1.035 250 L CA -0.075 54.701 54.840 -0.107 0.000 0.807 250 L CB 0.937 42.724 42.059 -0.453 0.000 1.237 250 L HN 0.027 nan 8.230 nan 0.000 0.442 251 S N 1.708 117.372 115.700 -0.060 0.000 2.561 251 S HA 0.040 4.510 4.470 -0.000 0.000 0.294 251 S C -1.573 173.031 174.600 0.006 0.000 1.294 251 S CA -0.778 57.394 58.200 -0.048 0.000 1.055 251 S CB 0.596 63.753 63.200 -0.072 0.000 0.819 251 S HN 0.410 nan 8.310 nan 0.000 0.503 252 P HA -0.005 nan 4.420 nan 0.000 0.228 252 P C 0.482 177.807 177.300 0.041 0.000 1.151 252 P CA 0.661 63.800 63.100 0.065 0.000 0.770 252 P CB 0.063 31.815 31.700 0.087 0.000 0.786 253 D N -0.868 119.542 120.400 0.017 0.000 2.312 253 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 253 D C 0.350 176.644 176.300 -0.010 0.000 0.964 253 D CA 1.161 55.165 54.000 0.006 0.000 0.877 253 D CB -0.104 40.692 40.800 -0.007 0.000 0.924 253 D HN 0.172 nan 8.370 nan 0.000 0.515 254 D N -0.596 119.789 120.400 -0.026 0.000 2.749 254 D HA 0.114 4.754 4.640 -0.000 0.000 0.338 254 D C 0.736 176.999 176.300 -0.063 0.000 1.236 254 D CA -0.093 53.870 54.000 -0.061 0.000 0.845 254 D CB 0.261 40.995 40.800 -0.109 0.000 1.080 254 D HN -0.295 nan 8.370 nan 0.000 0.497 255 T N -0.457 114.120 114.554 0.037 0.000 2.904 255 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 255 T C 1.149 175.934 174.700 0.142 0.000 1.059 255 T CA 0.781 62.988 62.100 0.178 0.000 1.137 255 T CB 0.068 69.032 68.868 0.160 0.000 0.879 255 T HN 0.312 nan 8.240 nan 0.000 0.467 256 D N 1.275 121.698 120.400 0.038 0.000 2.271 256 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 256 D C 2.193 178.473 176.300 -0.034 0.000 0.983 256 D CA 0.975 54.982 54.000 0.012 0.000 0.878 256 D CB -0.532 40.264 40.800 -0.007 0.000 0.920 256 D HN 0.499 nan 8.370 nan 0.000 0.479 257 G N -0.094 108.631 108.800 -0.124 0.000 2.509 257 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 257 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 257 G C 1.231 175.959 174.900 -0.286 0.000 1.124 257 G CA -0.119 44.846 45.100 -0.225 0.000 0.776 257 G HN 0.159 nan 8.290 nan 0.000 0.547 258 F N 1.771 121.660 119.950 -0.101 0.000 2.269 258 F HA 0.055 4.582 4.527 -0.000 0.000 0.301 258 F C 2.872 178.599 175.800 -0.122 0.000 1.082 258 F CA 0.526 58.441 58.000 -0.142 0.000 1.360 258 F CB -0.282 38.664 39.000 -0.090 0.000 1.041 258 F HN 0.234 nan 8.300 nan 0.000 0.512 259 A N 0.055 122.919 122.820 0.074 0.000 1.940 259 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 259 A C 2.213 179.786 177.584 -0.017 0.000 1.176 259 A CA 1.570 53.623 52.037 0.027 0.000 0.631 259 A CB -0.979 18.030 19.000 0.015 0.000 0.814 259 A HN 0.406 nan 8.150 nan 0.000 0.446 260 L N -0.869 120.318 121.223 -0.061 0.000 2.179 260 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 260 L C 2.322 179.127 176.870 -0.108 0.000 1.096 260 L CA 0.642 55.433 54.840 -0.082 0.000 0.779 260 L CB -0.325 41.675 42.059 -0.098 0.000 0.922 260 L HN 0.344 nan 8.230 nan 0.000 0.443 261 I N -0.605 119.870 120.570 -0.158 0.000 2.286 261 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 261 I C 2.449 178.493 176.117 -0.123 0.000 1.104 261 I CA 0.928 62.096 61.300 -0.220 0.000 1.397 261 I CB -0.274 37.444 38.000 -0.470 0.000 1.072 261 I HN 0.149 nan 8.210 nan 0.000 0.417 262 K N 0.822 121.191 120.400 -0.052 0.000 2.148 262 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 262 K C 2.114 178.747 176.600 0.056 0.000 1.050 262 K CA 0.956 57.291 56.287 0.080 0.000 0.942 262 K CB -0.372 32.195 32.500 0.110 0.000 0.724 262 K HN 0.289 nan 8.250 nan 0.000 0.446 263 R N 0.548 121.048 120.500 -0.000 0.000 2.096 263 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 263 R C 1.951 178.216 176.300 -0.058 0.000 1.127 263 R CA 1.485 57.574 56.100 -0.019 0.000 0.968 263 R CB -0.037 30.242 30.300 -0.033 0.000 0.861 263 R HN 0.126 nan 8.270 nan 0.000 0.440 264 A N -0.238 122.510 122.820 -0.119 0.000 1.911 264 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 264 A C 0.425 177.753 177.584 -0.428 0.000 1.189 264 A CA 0.653 52.512 52.037 -0.298 0.000 0.639 264 A CB 0.076 18.838 19.000 -0.396 0.000 0.839 264 A HN 0.398 nan 8.150 nan 0.000 0.449 265 H N -0.653 118.475 119.070 0.096 0.000 2.336 265 H HA 0.229 4.785 4.556 -0.000 0.000 0.230 265 H C -2.192 173.270 175.328 0.222 0.000 1.426 265 H CA -1.530 54.620 56.048 0.170 0.000 1.359 265 H CB 0.576 30.489 29.762 0.251 0.000 1.555 265 H HN 0.381 nan 8.280 nan 0.000 0.512 266 P HA -0.060 nan 4.420 nan 0.000 0.236 266 P C 1.369 178.774 177.300 0.176 0.000 1.177 266 P CA 0.765 63.977 63.100 0.186 0.000 0.773 266 P CB 0.077 31.843 31.700 0.110 0.000 0.878 267 T N -3.594 111.062 114.554 0.170 0.000 3.107 267 T HA 0.187 4.537 4.350 -0.000 0.000 0.249 267 T C 0.614 175.390 174.700 0.126 0.000 1.096 267 T CA -0.164 62.015 62.100 0.132 0.000 1.012 267 T CB -0.555 68.377 68.868 0.107 0.000 0.977 267 T HN -0.207 nan 8.240 nan 0.000 0.527 268 V N 1.062 121.073 119.914 0.161 0.000 2.630 268 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 268 V C -0.094 175.942 176.094 -0.097 0.000 1.046 268 V CA -1.180 61.136 62.300 0.027 0.000 0.934 268 V CB 1.836 33.644 31.823 -0.024 0.000 1.003 268 V HN 0.196 nan 8.190 nan 0.000 0.451 269 K N 2.810 123.106 120.400 -0.173 0.000 2.201 269 K HA 0.643 4.963 4.320 -0.000 0.000 0.278 269 K C -1.394 175.009 176.600 -0.328 0.000 1.027 269 K CA 0.070 56.305 56.287 -0.087 0.000 0.909 269 K CB 0.839 33.405 32.500 0.109 0.000 1.062 269 K HN 0.449 nan 8.250 nan 0.000 0.465 270 F N 0.603 120.664 119.950 0.185 0.000 2.565 270 F HA 0.408 4.935 4.527 -0.000 0.000 0.313 270 F C 0.283 176.025 175.800 -0.095 0.000 1.091 270 F CA -0.767 57.320 58.000 0.146 0.000 0.915 270 F CB 2.293 41.382 39.000 0.148 0.000 1.208 270 F HN 0.453 nan 8.300 nan 0.000 0.453 271 T N -1.128 113.464 114.554 0.062 0.000 2.906 271 T HA 0.848 5.197 4.350 -0.000 0.000 0.295 271 T C -0.796 173.850 174.700 -0.090 0.000 1.075 271 T CA -0.565 61.445 62.100 -0.150 0.000 1.005 271 T CB 2.197 70.850 68.868 -0.357 0.000 1.136 271 T HN 0.753 nan 8.240 nan 0.000 0.498 272 T N -1.087 113.397 114.554 -0.117 0.000 2.739 272 T HA 0.683 5.033 4.350 -0.000 0.000 0.303 272 T C 0.358 175.084 174.700 0.042 0.000 1.389 272 T CA 0.481 62.580 62.100 -0.002 0.000 1.001 272 T CB 0.989 69.849 68.868 -0.014 0.000 1.436 272 T HN 1.986 nan 8.240 nan 0.000 0.500 273 G N 0.950 109.793 108.800 0.071 0.000 2.559 273 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.202 273 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.202 273 G C 0.538 175.483 174.900 0.075 0.000 0.992 273 G CA 0.705 45.862 45.100 0.095 0.000 0.764 273 G HN 0.669 nan 8.290 nan 0.000 0.525 274 E N -0.251 119.922 120.200 -0.046 0.000 2.209 274 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 274 E C 0.985 177.261 176.600 -0.541 0.000 0.993 274 E CA 1.132 57.342 56.400 -0.317 0.000 0.819 274 E CB -0.091 29.326 29.700 -0.473 0.000 0.745 274 E HN 0.780 nan 8.360 nan 0.000 0.477 275 H N -1.116 117.916 119.070 -0.063 0.000 2.481 275 H HA 0.294 4.850 4.556 -0.000 0.000 0.273 275 H C -0.710 174.431 175.328 -0.310 0.000 1.145 275 H CA -0.388 55.612 56.048 -0.080 0.000 0.964 275 H CB 0.473 30.276 29.762 0.068 0.000 1.722 275 H HN -0.108 nan 8.280 nan 0.000 0.573 276 E N 0.599 120.533 120.200 -0.442 0.000 2.263 276 E HA 0.421 4.771 4.350 -0.000 0.000 0.264 276 E C -1.512 174.719 176.600 -0.615 0.000 0.923 276 E CA -1.034 55.040 56.400 -0.543 0.000 0.802 276 E CB 1.234 30.456 29.700 -0.797 0.000 1.228 276 E HN 0.161 nan 8.360 nan 0.000 0.417 277 Y N 1.202 121.514 120.300 0.021 0.000 2.492 277 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 277 Y C -0.108 175.943 175.900 0.252 0.000 0.997 277 Y CA -0.179 58.048 58.100 0.211 0.000 1.025 277 Y CB 2.035 40.585 38.460 0.149 0.000 1.263 277 Y HN 0.787 nan 8.280 nan 0.000 0.454 278 S N 0.975 116.939 115.700 0.441 0.000 3.662 278 S HA -0.228 4.242 4.470 -0.000 0.000 0.787 278 S C 0.767 175.507 174.600 0.232 0.000 1.315 278 S CA 0.424 58.793 58.200 0.282 0.000 1.186 278 S CB -0.303 63.066 63.200 0.281 0.000 0.500 278 S HN 1.127 nan 8.310 nan 0.000 0.528 279 R N 0.612 121.088 120.500 -0.040 0.000 2.293 279 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 279 R C 1.420 177.617 176.300 -0.172 0.000 1.091 279 R CA 1.946 57.953 56.100 -0.156 0.000 1.004 279 R CB -0.617 29.464 30.300 -0.366 0.000 0.865 279 R HN 0.787 nan 8.270 nan 0.000 0.469 280 Y N 0.739 121.099 120.300 0.101 0.000 2.448 280 Y HA 0.285 4.835 4.550 -0.000 0.000 0.289 280 Y C 2.683 178.627 175.900 0.074 0.000 1.114 280 Y CA 0.682 58.833 58.100 0.086 0.000 1.235 280 Y CB -0.333 38.180 38.460 0.089 0.000 1.045 280 Y HN 0.176 nan 8.280 nan 0.000 0.554 281 G N -0.169 108.758 108.800 0.212 0.000 2.433 281 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 281 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 281 G C 1.303 176.132 174.900 -0.118 0.000 1.186 281 G CA 0.854 45.961 45.100 0.012 0.000 0.779 281 G HN 0.326 nan 8.290 nan 0.000 0.543 282 F N 1.656 121.622 119.950 0.027 0.000 2.407 282 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 282 F C 2.785 178.572 175.800 -0.023 0.000 1.097 282 F CA 1.147 59.140 58.000 -0.013 0.000 1.422 282 F CB -0.057 38.917 39.000 -0.043 0.000 1.067 282 F HN 0.142 nan 8.300 nan 0.000 0.539 283 R N 0.461 121.037 120.500 0.126 0.000 2.105 283 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 283 R C 1.877 178.188 176.300 0.018 0.000 1.135 283 R CA 1.548 57.684 56.100 0.061 0.000 0.967 283 R CB -0.551 29.787 30.300 0.062 0.000 0.861 283 R HN -0.004 nan 8.270 nan 0.000 0.442 284 K N 0.591 121.005 120.400 0.023 0.000 2.044 284 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 284 K C 1.851 178.441 176.600 -0.016 0.000 1.049 284 K CA 1.474 57.762 56.287 0.002 0.000 0.927 284 K CB -0.273 32.229 32.500 0.003 0.000 0.713 284 K HN 0.122 nan 8.250 nan 0.000 0.443 285 L N -0.400 120.813 121.223 -0.016 0.000 2.156 285 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 285 L C 2.137 178.986 176.870 -0.035 0.000 1.095 285 L CA 1.134 55.962 54.840 -0.020 0.000 0.770 285 L CB -0.732 41.322 42.059 -0.008 0.000 0.914 285 L HN 0.145 nan 8.230 nan 0.000 0.439 286 V N -3.023 116.865 119.914 -0.043 0.000 2.788 286 V HA -0.109 4.011 4.120 -0.000 0.000 0.251 286 V C 2.106 178.031 176.094 -0.282 0.000 1.068 286 V CA 0.976 63.195 62.300 -0.134 0.000 1.090 286 V CB -0.246 31.516 31.823 -0.102 0.000 0.710 286 V HN 0.449 nan 8.190 nan 0.000 0.467 287 E N 1.282 121.347 120.200 -0.224 0.000 2.035 287 E HA -0.189 4.161 4.350 -0.000 0.000 0.204 287 E C 2.117 178.608 176.600 -0.182 0.000 1.025 287 E CA 1.932 58.191 56.400 -0.234 0.000 0.835 287 E CB -0.710 28.925 29.700 -0.108 0.000 0.764 287 E HN 0.706 nan 8.360 nan 0.000 0.457 288 G N -0.302 108.442 108.800 -0.094 0.000 2.572 288 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 288 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 288 G C 0.149 175.026 174.900 -0.038 0.000 1.133 288 G CA 0.360 45.432 45.100 -0.046 0.000 0.791 288 G HN 0.231 nan 8.290 nan 0.000 0.538 289 R N -0.620 119.841 120.500 -0.065 0.000 3.422 289 R HA -0.136 4.204 4.340 -0.000 0.000 0.267 289 R C 0.108 176.413 176.300 0.008 0.000 1.074 289 R CA 0.616 56.697 56.100 -0.032 0.000 0.718 289 R CB -1.912 28.384 30.300 -0.007 0.000 1.157 289 R HN 0.291 nan 8.270 nan 0.000 0.440 290 N N 0.242 118.946 118.700 0.007 0.000 2.230 290 N HA 0.156 4.896 4.740 -0.000 0.000 0.202 290 N C -0.217 175.304 175.510 0.019 0.000 1.119 290 N CA 0.437 53.515 53.050 0.047 0.000 0.851 290 N CB 0.552 39.084 38.487 0.074 0.000 0.990 290 N HN 0.256 nan 8.380 nan 0.000 0.497 291 L N 0.103 121.301 121.223 -0.042 0.000 2.381 291 L HA 0.317 4.657 4.340 -0.000 0.000 0.274 291 L C 0.267 177.105 176.870 -0.054 0.000 0.988 291 L CA -0.465 54.313 54.840 -0.103 0.000 0.824 291 L CB 2.461 44.391 42.059 -0.216 0.000 1.263 291 L HN -0.207 nan 8.230 nan 0.000 0.410 292 D N 2.442 122.817 120.400 -0.042 0.000 2.249 292 D HA 0.193 4.833 4.640 -0.000 0.000 0.205 292 D C -0.060 176.174 176.300 -0.110 0.000 0.962 292 D CA 1.102 55.078 54.000 -0.040 0.000 0.860 292 D CB 0.500 41.299 40.800 -0.002 0.000 0.955 292 D HN 0.236 nan 8.370 nan 0.000 0.505 293 I N 1.183 121.638 120.570 -0.191 0.000 2.569 293 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 293 I C -0.835 175.179 176.117 -0.172 0.000 1.088 293 I CA -1.144 60.016 61.300 -0.234 0.000 1.047 293 I CB 2.532 40.267 38.000 -0.443 0.000 1.237 293 I HN -0.140 nan 8.210 nan 0.000 0.421 294 I N 2.589 123.100 120.570 -0.099 0.000 2.437 294 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 294 I C -0.648 175.458 176.117 -0.020 0.000 0.984 294 I CA -0.276 61.017 61.300 -0.010 0.000 1.214 294 I CB 1.413 39.466 38.000 0.087 0.000 1.365 294 I HN 0.622 nan 8.210 nan 0.000 0.469 295 Q N 5.359 125.195 119.800 0.059 0.000 3.075 295 Q HA 0.406 4.746 4.340 -0.000 0.000 0.318 295 Q C -2.567 173.469 176.000 0.059 0.000 0.907 295 Q CA -1.764 54.064 55.803 0.042 0.000 0.882 295 Q CB 1.004 29.782 28.738 0.067 0.000 1.386 295 Q HN 0.516 nan 8.270 nan 0.000 0.408 296 P HA -0.032 nan 4.420 nan 0.000 0.271 296 P C -0.581 176.690 177.300 -0.047 0.000 1.218 296 P CA -0.105 62.949 63.100 -0.078 0.000 0.780 296 P CB 0.687 32.068 31.700 -0.531 0.000 0.901 297 D N 2.099 122.498 120.400 -0.003 0.000 2.313 297 D HA 0.157 4.797 4.640 -0.000 0.000 0.239 297 D C -0.024 176.312 176.300 0.061 0.000 1.142 297 D CA -0.346 53.667 54.000 0.022 0.000 0.847 297 D CB 0.637 41.376 40.800 -0.102 0.000 1.082 297 D HN -0.053 nan 8.370 nan 0.000 0.480 301 L N 0.117 121.555 121.223 0.357 0.000 2.395 301 L HA 0.523 4.862 4.340 -0.000 0.000 0.218 301 L C 1.231 178.284 176.870 0.306 0.000 1.130 301 L CA 2.862 57.890 54.840 0.313 0.000 0.826 301 L CB -0.219 41.946 42.059 0.177 0.000 0.941 301 L HN 0.114 nan 8.230 nan 0.000 0.451 302 G N -1.975 106.975 108.800 0.251 0.000 3.033 302 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 302 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 302 G C 0.661 175.661 174.900 0.167 0.000 1.006 302 G CA -0.379 44.913 45.100 0.321 0.000 0.808 302 G HN 1.265 nan 8.290 nan 0.000 0.499 303 G N -0.934 107.881 108.800 0.025 0.000 2.422 303 G HA2 0.241 4.201 3.960 -0.000 0.000 0.607 303 G HA3 0.241 4.201 3.960 -0.000 0.000 0.607 303 G C 0.497 175.312 174.900 -0.141 0.000 1.270 303 G CA 0.014 45.099 45.100 -0.025 0.000 0.992 303 G HN 1.404 nan 8.290 nan 0.000 0.499 304 L N 0.360 121.517 121.223 -0.110 0.000 2.056 304 L HA 0.113 4.452 4.340 -0.000 0.000 0.207 304 L C 3.045 179.778 176.870 -0.229 0.000 1.078 304 L CA 3.553 58.247 54.840 -0.244 0.000 0.749 304 L CB -1.076 40.751 42.059 -0.386 0.000 0.901 304 L HN 0.857 nan 8.230 nan 0.000 0.433 305 T N -0.867 113.673 114.554 -0.023 0.000 2.684 305 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 305 T C 1.744 176.262 174.700 -0.302 0.000 1.036 305 T CA 1.726 63.813 62.100 -0.022 0.000 1.148 305 T CB -0.304 68.604 68.868 0.066 0.000 0.863 305 T HN 0.364 nan 8.240 nan 0.000 0.436 306 E N 0.778 120.644 120.200 -0.557 0.000 2.106 306 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 306 E C 1.971 178.339 176.600 -0.386 0.000 0.984 306 E CA 0.468 56.498 56.400 -0.616 0.000 0.806 306 E CB -0.513 28.701 29.700 -0.811 0.000 0.750 306 E HN 0.291 nan 8.360 nan 0.000 0.458 307 L N 0.249 121.245 121.223 -0.379 0.000 2.079 307 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 307 L C 1.963 178.640 176.870 -0.323 0.000 1.081 307 L CA 1.577 56.138 54.840 -0.466 0.000 0.752 307 L CB -0.446 41.198 42.059 -0.692 0.000 0.896 307 L HN 0.266 nan 8.230 nan 0.000 0.433 308 L N -0.984 120.131 121.223 -0.180 0.000 2.131 308 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 308 L C 2.521 179.361 176.870 -0.050 0.000 1.092 308 L CA 1.322 56.158 54.840 -0.006 0.000 0.759 308 L CB -0.488 41.558 42.059 -0.021 0.000 0.903 308 L HN 0.236 nan 8.230 nan 0.000 0.435 309 K N -0.633 119.690 120.400 -0.129 0.000 2.062 309 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 309 K C 2.060 178.588 176.600 -0.121 0.000 1.051 309 K CA 0.928 57.140 56.287 -0.126 0.000 0.941 309 K CB -0.093 32.301 32.500 -0.176 0.000 0.719 309 K HN 0.047 nan 8.250 nan 0.000 0.440 310 V N 1.408 121.218 119.914 -0.173 0.000 2.295 310 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 310 V C 2.316 178.339 176.094 -0.118 0.000 1.049 310 V CA 2.100 64.288 62.300 -0.187 0.000 1.024 310 V CB -0.677 30.914 31.823 -0.388 0.000 0.648 310 V HN 0.369 nan 8.190 nan 0.000 0.447 311 A N -0.050 122.730 122.820 -0.066 0.000 1.908 311 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 311 A C 2.397 179.985 177.584 0.006 0.000 1.181 311 A CA 2.373 54.435 52.037 0.042 0.000 0.627 311 A CB -0.785 18.365 19.000 0.249 0.000 0.818 311 A HN 0.598 nan 8.150 nan 0.000 0.445 312 A N -0.629 122.187 122.820 -0.008 0.000 1.898 312 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 312 A C 2.138 179.721 177.584 -0.002 0.000 1.181 312 A CA 1.571 53.599 52.037 -0.016 0.000 0.620 312 A CB -0.610 18.376 19.000 -0.024 0.000 0.819 312 A HN 0.786 nan 8.150 nan 0.000 0.442 313 L N -0.005 121.224 121.223 0.009 0.000 2.012 313 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 313 L C 2.608 179.562 176.870 0.140 0.000 1.073 313 L CA 2.446 57.326 54.840 0.067 0.000 0.748 313 L CB -0.716 41.371 42.059 0.046 0.000 0.891 313 L HN 0.316 nan 8.230 nan 0.000 0.431 314 A N -0.409 122.462 122.820 0.084 0.000 1.940 314 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 314 A C 2.431 180.067 177.584 0.088 0.000 1.176 314 A CA 1.817 53.913 52.037 0.099 0.000 0.631 314 A CB -1.199 17.816 19.000 0.025 0.000 0.814 314 A HN 0.638 nan 8.150 nan 0.000 0.446 315 A N -0.334 122.500 122.820 0.025 0.000 2.015 315 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 315 A C 2.380 179.934 177.584 -0.050 0.000 1.163 315 A CA 1.622 53.648 52.037 -0.019 0.000 0.646 315 A CB -0.793 18.182 19.000 -0.042 0.000 0.806 315 A HN 1.047 nan 8.150 nan 0.000 0.448 316 A N -1.811 120.965 122.820 -0.073 0.000 2.070 316 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 316 A C 1.578 178.900 177.584 -0.437 0.000 1.159 316 A CA 1.296 53.185 52.037 -0.246 0.000 0.656 316 A CB -0.558 18.266 19.000 -0.293 0.000 0.800 316 A HN 0.606 nan 8.150 nan 0.000 0.453 317 Y N -0.501 119.788 120.300 -0.018 0.000 2.531 317 Y HA 0.172 4.722 4.550 -0.000 0.000 0.249 317 Y C -0.031 175.857 175.900 -0.019 0.000 1.168 317 Y CA -0.614 57.479 58.100 -0.013 0.000 1.226 317 Y CB 0.402 38.859 38.460 -0.006 0.000 1.177 317 Y HN 0.294 nan 8.280 nan 0.000 0.527 318 D N 0.207 120.637 120.400 0.051 0.000 2.751 318 D HA -0.150 4.490 4.640 -0.000 0.000 0.233 318 D C -0.727 175.588 176.300 0.024 0.000 1.149 318 D CA 0.552 54.562 54.000 0.016 0.000 0.682 318 D CB -1.262 39.539 40.800 0.002 0.000 1.068 318 D HN 0.034 nan 8.370 nan 0.000 0.429 319 V N 0.810 120.748 119.914 0.040 0.000 2.350 319 V HA 0.253 4.373 4.120 -0.000 0.000 0.276 319 V C -1.792 174.279 176.094 -0.038 0.000 1.028 319 V CA -1.440 60.865 62.300 0.009 0.000 0.860 319 V CB 1.559 33.400 31.823 0.030 0.000 0.990 319 V HN -0.106 nan 8.190 nan 0.000 0.453 320 P HA 0.053 nan 4.420 nan 0.000 0.264 320 P C -0.638 176.584 177.300 -0.130 0.000 1.183 320 P CA 0.227 63.242 63.100 -0.141 0.000 0.763 320 P CB 0.440 32.021 31.700 -0.198 0.000 0.807 321 V N 4.966 124.810 119.914 -0.117 0.000 2.357 321 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 321 V C 0.142 176.199 176.094 -0.061 0.000 1.018 321 V CA -0.390 61.873 62.300 -0.062 0.000 0.841 321 V CB 1.840 33.687 31.823 0.039 0.000 0.991 321 V HN 0.200 nan 8.190 nan 0.000 0.437 322 V N 7.621 127.499 119.914 -0.059 0.000 2.380 322 V HA 0.316 4.436 4.120 -0.000 0.000 0.268 322 V C -2.151 173.992 176.094 0.081 0.000 1.008 322 V CA -1.492 60.805 62.300 -0.006 0.000 0.823 322 V CB 1.604 33.411 31.823 -0.027 0.000 1.053 322 V HN 0.704 nan 8.190 nan 0.000 0.446 323 P HA 0.006 nan 4.420 nan 0.000 0.270 323 P C 0.065 177.430 177.300 0.108 0.000 1.223 323 P CA 0.007 63.143 63.100 0.059 0.000 0.785 323 P CB 0.581 32.291 31.700 0.018 0.000 0.923 324 H N 1.081 120.142 119.070 -0.016 0.000 2.948 324 H HA 0.088 4.644 4.556 -0.000 0.000 0.351 324 H C 0.086 175.384 175.328 -0.051 0.000 1.079 324 H CA -0.339 55.688 56.048 -0.036 0.000 1.407 324 H CB 0.629 30.328 29.762 -0.105 0.000 1.373 324 H HN 0.466 nan 8.280 nan 0.000 0.605 325 A N 4.105 126.558 122.820 -0.610 0.000 2.526 325 A HA 0.050 4.370 4.320 -0.000 0.000 0.287 325 A C 0.427 177.699 177.584 -0.521 0.000 1.232 325 A CA 0.404 52.142 52.037 -0.499 0.000 0.900 325 A CB -0.316 18.359 19.000 -0.541 0.000 1.077 325 A HN 0.669 nan 8.150 nan 0.000 0.535 326 S N 1.942 117.476 115.700 -0.276 0.000 2.741 326 S HA 0.485 4.955 4.470 -0.000 0.000 0.247 326 S C 1.135 175.598 174.600 -0.228 0.000 1.050 326 S CA 0.119 58.236 58.200 -0.139 0.000 1.025 326 S CB -0.179 63.062 63.200 0.069 0.000 0.897 326 S HN 2.002 nan 8.310 nan 0.000 0.508 327 G N 3.153 111.670 108.800 -0.472 0.000 2.566 327 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 327 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 327 G C -2.169 171.972 174.900 -1.265 0.000 1.225 327 G CA 0.068 44.770 45.100 -0.663 0.000 0.966 327 G HN 0.332 nan 8.290 nan 0.000 0.560 328 P HA -0.005 nan 4.420 nan 0.000 0.222 328 P C 1.390 178.555 177.300 -0.225 0.000 1.147 328 P CA 1.771 64.571 63.100 -0.499 0.000 0.790 328 P CB -0.156 31.458 31.700 -0.143 0.000 0.780 329 Y N 0.403 120.499 120.300 -0.340 0.000 2.224 329 Y HA -0.158 4.391 4.550 -0.000 0.000 0.289 329 Y C 2.620 178.456 175.900 -0.106 0.000 1.146 329 Y CA 1.407 59.221 58.100 -0.476 0.000 1.182 329 Y CB -1.833 36.303 38.460 -0.541 0.000 0.983 329 Y HN 0.091 nan 8.280 nan 0.000 0.524 330 S N -1.208 114.482 115.700 -0.017 0.000 2.414 330 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 330 S C 1.691 176.455 174.600 0.273 0.000 1.022 330 S CA 0.785 59.049 58.200 0.107 0.000 0.958 330 S CB -0.966 62.262 63.200 0.047 0.000 0.797 330 S HN 0.348 nan 8.310 nan 0.000 0.493 331 Y N 1.869 122.300 120.300 0.218 0.000 2.200 331 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 331 Y C 2.606 178.551 175.900 0.076 0.000 1.137 331 Y CA 0.823 59.000 58.100 0.128 0.000 1.163 331 Y CB -1.616 36.913 38.460 0.116 0.000 0.988 331 Y HN 0.380 nan 8.280 nan 0.000 0.518 332 H N -1.684 117.589 119.070 0.339 0.000 2.387 332 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 332 H C 1.953 177.413 175.328 0.220 0.000 1.090 332 H CA 1.801 58.027 56.048 0.297 0.000 1.332 332 H CB -0.591 29.411 29.762 0.399 0.000 1.386 332 H HN 0.302 nan 8.280 nan 0.000 0.516 333 F N 1.313 121.386 119.950 0.205 0.000 2.084 333 F HA -0.178 4.348 4.527 -0.000 0.000 0.296 333 F C 2.450 178.260 175.800 0.015 0.000 1.111 333 F CA 1.327 59.361 58.000 0.057 0.000 1.224 333 F CB -0.278 38.726 39.000 0.007 0.000 0.991 333 F HN -0.009 nan 8.300 nan 0.000 0.471 334 Q N 0.652 120.430 119.800 -0.036 0.000 2.135 334 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 334 Q C 2.077 177.941 176.000 -0.227 0.000 0.981 334 Q CA 2.031 57.726 55.803 -0.180 0.000 0.856 334 Q CB -0.707 28.038 28.738 0.011 0.000 0.902 334 Q HN 0.628 nan 8.270 nan 0.000 0.425 335 I N -0.301 120.174 120.570 -0.158 0.000 2.830 335 I HA -0.165 4.005 4.170 -0.000 0.000 0.263 335 I C 1.622 177.638 176.117 -0.168 0.000 1.230 335 I CA 1.214 62.402 61.300 -0.186 0.000 1.480 335 I CB -0.039 37.787 38.000 -0.290 0.000 1.095 335 I HN 0.286 nan 8.210 nan 0.000 0.455 336 S N -1.319 114.269 115.700 -0.187 0.000 2.503 336 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 336 S C 0.783 175.267 174.600 -0.193 0.000 1.003 336 S CA -0.423 57.702 58.200 -0.126 0.000 0.910 336 S CB 0.054 63.214 63.200 -0.067 0.000 0.790 336 S HN 0.238 nan 8.310 nan 0.000 0.514 337 Q N 1.311 120.922 119.800 -0.315 0.000 2.301 337 Q HA 0.424 4.764 4.340 -0.000 0.000 0.267 337 Q C -2.142 173.727 176.000 -0.218 0.000 1.035 337 Q CA -2.462 53.160 55.803 -0.303 0.000 0.856 337 Q CB 1.478 29.922 28.738 -0.490 0.000 1.337 337 Q HN 0.088 nan 8.270 nan 0.000 0.450 338 P HA -0.119 nan 4.420 nan 0.000 0.218 338 P C 0.361 177.579 177.300 -0.137 0.000 1.149 338 P CA 1.268 64.293 63.100 -0.126 0.000 0.817 338 P CB 0.325 31.968 31.700 -0.095 0.000 0.785 339 N N -0.204 118.403 118.700 -0.155 0.000 2.453 339 N HA 0.036 4.776 4.740 -0.000 0.000 0.270 339 N C -0.547 174.848 175.510 -0.192 0.000 1.195 339 N CA -0.070 52.892 53.050 -0.146 0.000 0.902 339 N CB -0.609 37.818 38.487 -0.100 0.000 1.186 339 N HN 0.011 nan 8.380 nan 0.000 0.510 340 T N -2.280 112.131 114.554 -0.238 0.000 3.410 340 T HA 0.330 4.680 4.350 -0.000 0.000 0.328 340 T C -2.189 172.336 174.700 -0.290 0.000 1.567 340 T CA -1.157 60.775 62.100 -0.280 0.000 1.626 340 T CB 1.843 70.490 68.868 -0.369 0.000 0.939 340 T HN -0.128 nan 8.240 nan 0.000 0.656 341 P HA 0.137 nan 4.420 nan 0.000 0.222 341 P C 0.043 177.250 177.300 -0.154 0.000 1.153 341 P CA 0.619 63.532 63.100 -0.312 0.000 0.798 341 P CB -0.106 31.374 31.700 -0.368 0.000 0.796 342 F N -2.663 117.304 119.950 0.027 0.000 3.052 342 F HA 0.751 5.278 4.527 -0.000 0.000 0.323 342 F C -1.268 174.594 175.800 0.104 0.000 1.178 342 F CA -1.632 56.428 58.000 0.101 0.000 0.892 342 F CB 0.358 39.549 39.000 0.318 0.000 1.416 342 F HN -0.284 nan 8.300 nan 0.000 0.488 343 Q N 0.487 120.501 119.800 0.356 0.000 2.379 343 Q HA 0.369 4.709 4.340 -0.000 0.000 0.278 343 Q C -1.713 174.185 176.000 -0.169 0.000 1.068 343 Q CA -0.626 55.157 55.803 -0.032 0.000 0.816 343 Q CB 2.514 30.939 28.738 -0.521 0.000 1.387 343 Q HN 0.739 nan 8.270 nan 0.000 0.413 344 E N 2.244 122.288 120.200 -0.260 0.000 2.289 344 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 344 E C -1.551 175.016 176.600 -0.055 0.000 1.032 344 E CA -0.279 55.752 56.400 -0.615 0.000 0.854 344 E CB 0.628 30.093 29.700 -0.392 0.000 1.046 344 E HN 0.624 nan 8.360 nan 0.000 0.409 345 Y N 3.805 124.039 120.300 -0.109 0.000 2.429 345 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 345 Y C -1.124 174.665 175.900 -0.185 0.000 1.004 345 Y CA -1.087 57.019 58.100 0.010 0.000 1.075 345 Y CB 1.373 39.947 38.460 0.190 0.000 1.214 345 Y HN 0.513 nan 8.280 nan 0.000 0.455 346 L N 5.083 126.054 121.223 -0.420 0.000 2.282 346 L HA 0.755 5.095 4.340 -0.000 0.000 0.288 346 L C -0.541 176.312 176.870 -0.029 0.000 1.033 346 L CA -0.427 54.303 54.840 -0.184 0.000 0.807 346 L CB 0.983 42.928 42.059 -0.190 0.000 1.209 346 L HN 0.733 nan 8.230 nan 0.000 0.423 347 A N 4.289 127.155 122.820 0.077 0.000 2.444 347 A HA 0.237 4.557 4.320 -0.000 0.000 0.287 347 A C 0.499 178.278 177.584 0.324 0.000 1.195 347 A CA -0.100 52.027 52.037 0.150 0.000 0.858 347 A CB -0.639 18.364 19.000 0.006 0.000 1.117 347 A HN 0.835 nan 8.150 nan 0.000 0.521 348 N N 1.688 120.552 118.700 0.273 0.000 2.214 348 N HA 0.002 4.741 4.740 -0.000 0.000 0.214 348 N C 0.027 175.725 175.510 0.312 0.000 1.132 348 N CA 0.314 53.554 53.050 0.317 0.000 0.856 348 N CB -0.153 38.421 38.487 0.145 0.000 1.020 348 N HN 0.470 nan 8.380 nan 0.000 0.509 349 S N 0.554 116.385 115.700 0.217 0.000 2.572 349 S HA 0.232 4.702 4.470 -0.000 0.000 0.279 349 S C -1.530 173.032 174.600 -0.064 0.000 1.341 349 S CA -0.756 57.499 58.200 0.091 0.000 1.043 349 S CB 1.215 64.454 63.200 0.064 0.000 0.887 349 S HN -0.112 nan 8.310 nan 0.000 0.516 350 P HA -0.186 nan 4.420 nan 0.000 0.216 350 P C 0.689 177.933 177.300 -0.093 0.000 1.154 350 P CA 1.849 64.660 63.100 -0.482 0.000 0.865 350 P CB -0.214 31.351 31.700 -0.225 0.000 0.789 351 D N -2.474 117.910 120.400 -0.026 0.000 2.234 351 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 351 D C 1.381 177.657 176.300 -0.041 0.000 0.962 351 D CA 0.916 54.914 54.000 -0.003 0.000 0.855 351 D CB -1.055 39.736 40.800 -0.016 0.000 0.951 351 D HN 0.197 nan 8.370 nan 0.000 0.500 352 G N 0.288 109.079 108.800 -0.015 0.000 2.147 352 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 352 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 352 G C 0.746 175.575 174.900 -0.118 0.000 1.005 352 G CA 0.437 45.456 45.100 -0.137 0.000 0.713 352 G HN 0.426 nan 8.290 nan 0.000 0.515 353 K N -0.335 120.035 120.400 -0.050 0.000 2.374 353 K HA 0.331 4.651 4.320 -0.000 0.000 0.202 353 K C 0.825 177.422 176.600 -0.005 0.000 1.040 353 K CA 0.759 57.021 56.287 -0.042 0.000 1.085 353 K CB 0.683 33.159 32.500 -0.040 0.000 0.873 353 K HN 0.606 nan 8.250 nan 0.000 0.539 354 S N -0.498 115.215 115.700 0.021 0.000 2.618 354 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 354 S C -0.524 174.129 174.600 0.087 0.000 1.138 354 S CA -1.069 57.159 58.200 0.047 0.000 0.844 354 S CB 1.739 64.959 63.200 0.033 0.000 1.127 354 S HN -0.070 nan 8.310 nan 0.000 0.474 355 V N 0.199 120.173 119.914 0.100 0.000 2.394 355 V HA 0.751 4.871 4.120 -0.000 0.000 0.282 355 V C -0.526 175.650 176.094 0.138 0.000 1.031 355 V CA -0.630 61.763 62.300 0.155 0.000 0.881 355 V CB 0.374 32.260 31.823 0.105 0.000 0.982 355 V HN 0.883 nan 8.190 nan 0.000 0.451 356 L N 4.090 125.444 121.223 0.219 0.000 2.279 356 L HA 0.665 5.005 4.340 -0.000 0.000 0.262 356 L C -2.478 174.523 176.870 0.218 0.000 1.019 356 L CA -2.289 52.651 54.840 0.167 0.000 0.823 356 L CB 2.894 45.037 42.059 0.140 0.000 1.358 356 L HN 0.404 nan 8.230 nan 0.000 0.432 357 P HA -0.029 nan 4.420 nan 0.000 0.268 357 P C 0.760 178.108 177.300 0.081 0.000 1.204 357 P CA -0.246 62.955 63.100 0.169 0.000 0.768 357 P CB 0.650 32.454 31.700 0.173 0.000 0.842 358 V N -0.081 119.790 119.914 -0.072 0.000 2.626 358 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 358 V C 0.825 176.714 176.094 -0.341 0.000 1.067 358 V CA 1.688 63.765 62.300 -0.371 0.000 1.081 358 V CB -1.346 30.037 31.823 -0.734 0.000 0.686 358 V HN 0.282 nan 8.190 nan 0.000 0.468 359 F N 1.750 121.798 119.950 0.163 0.000 2.647 359 F HA 0.734 5.261 4.527 -0.000 0.000 0.300 359 F C 1.644 177.497 175.800 0.089 0.000 1.106 359 F CA -0.270 57.829 58.000 0.164 0.000 1.313 359 F CB -0.015 39.158 39.000 0.287 0.000 1.007 359 F HN 0.468 nan 8.300 nan 0.000 0.536 360 G N 1.690 110.614 108.800 0.207 0.000 2.531 360 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 360 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 360 G C 0.508 175.481 174.900 0.122 0.000 1.159 360 G CA 0.286 45.468 45.100 0.136 0.000 0.969 360 G HN 0.386 nan 8.290 nan 0.000 0.554 361 D N 0.775 121.216 120.400 0.069 0.000 2.427 361 D HA 0.226 4.865 4.640 -0.000 0.000 0.224 361 D C 2.093 178.382 176.300 -0.018 0.000 1.157 361 D CA 0.495 54.523 54.000 0.046 0.000 0.828 361 D CB 0.594 41.414 40.800 0.033 0.000 0.974 361 D HN 0.519 nan 8.370 nan 0.000 0.498 362 L N -0.384 120.782 121.223 -0.095 0.000 2.109 362 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 362 L C -0.173 176.436 176.870 -0.435 0.000 1.086 362 L CA 1.197 55.832 54.840 -0.341 0.000 0.760 362 L CB -0.211 41.519 42.059 -0.548 0.000 0.910 362 L HN -0.180 nan 8.230 nan 0.000 0.437 363 F N -1.043 118.980 119.950 0.123 0.000 2.509 363 F HA 0.385 4.912 4.527 -0.000 0.000 0.334 363 F C 1.188 177.053 175.800 0.109 0.000 1.060 363 F CA -0.418 57.659 58.000 0.129 0.000 0.997 363 F CB 0.796 39.912 39.000 0.195 0.000 1.271 363 F HN -0.162 nan 8.300 nan 0.000 0.488 364 I N -2.182 118.581 120.570 0.322 0.000 4.139 364 I HA 0.237 4.407 4.170 -0.000 0.000 0.320 364 I C 0.170 176.389 176.117 0.170 0.000 1.290 364 I CA 0.143 61.559 61.300 0.194 0.000 1.253 364 I CB 0.053 38.138 38.000 0.140 0.000 1.122 364 I HN 0.409 nan 8.210 nan 0.000 0.421 365 D N 0.836 121.350 120.400 0.190 0.000 2.804 365 D HA 0.122 4.762 4.640 -0.000 0.000 0.308 365 D C -0.035 176.339 176.300 0.124 0.000 1.371 365 D CA -0.320 53.759 54.000 0.131 0.000 0.823 365 D CB -0.311 40.556 40.800 0.111 0.000 1.126 365 D HN 0.353 nan 8.370 nan 0.000 0.467 366 E N 2.108 122.405 120.200 0.162 0.000 2.299 366 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 366 E C -2.079 174.591 176.600 0.117 0.000 1.043 366 E CA -1.563 54.932 56.400 0.158 0.000 0.895 366 E CB 0.850 30.693 29.700 0.237 0.000 1.011 366 E HN 0.076 nan 8.360 nan 0.000 0.432 367 P HA 0.203 nan 4.420 nan 0.000 0.281 367 P C -0.783 176.510 177.300 -0.011 0.000 1.286 367 P CA 0.148 63.275 63.100 0.044 0.000 0.772 367 P CB 0.355 32.093 31.700 0.063 0.000 0.862 368 I N 6.134 126.618 120.570 -0.144 0.000 2.441 368 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 368 I C -1.998 173.799 176.117 -0.534 0.000 0.994 368 I CA -2.503 58.616 61.300 -0.302 0.000 1.144 368 I CB 2.260 40.149 38.000 -0.184 0.000 1.314 368 I HN 0.166 nan 8.210 nan 0.000 0.445 369 P HA 0.136 nan 4.420 nan 0.000 0.219 369 P C 0.761 177.605 177.300 -0.759 0.000 1.847 369 P CA -0.388 62.150 63.100 -0.937 0.000 1.059 369 P CB -0.006 30.796 31.700 -1.496 0.000 1.900 370 T N -1.610 112.621 114.554 -0.539 0.000 2.995 370 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 370 T C 1.097 175.573 174.700 -0.374 0.000 1.091 370 T CA 0.909 62.789 62.100 -0.367 0.000 1.128 370 T CB -0.373 68.350 68.868 -0.242 0.000 0.891 370 T HN 0.188 nan 8.240 nan 0.000 0.492 371 K N 0.684 120.816 120.400 -0.446 0.000 2.440 371 K HA 0.441 4.761 4.320 -0.000 0.000 0.206 371 K C 1.200 177.601 176.600 -0.332 0.000 1.025 371 K CA 0.171 56.279 56.287 -0.298 0.000 1.135 371 K CB 0.591 33.034 32.500 -0.096 0.000 0.856 371 K HN 0.439 nan 8.250 nan 0.000 0.502 372 G N 1.697 110.015 108.800 -0.802 0.000 2.157 372 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.239 372 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.239 372 G C -0.298 174.452 174.900 -0.250 0.000 0.982 372 G CA 0.584 45.055 45.100 -1.048 0.000 0.650 372 G HN 0.467 nan 8.290 nan 0.000 0.527 373 Y N -2.004 118.065 120.300 -0.385 0.000 2.609 373 Y HA 0.814 5.364 4.550 -0.000 0.000 0.336 373 Y C -0.827 174.932 175.900 -0.234 0.000 1.129 373 Y CA -1.907 56.131 58.100 -0.104 0.000 1.040 373 Y CB 1.131 39.572 38.460 -0.032 0.000 1.310 373 Y HN 0.182 nan 8.280 nan 0.000 0.460 374 L N 2.073 123.270 121.223 -0.043 0.000 2.350 374 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 374 L C -0.308 176.576 176.870 0.023 0.000 1.015 374 L CA -0.964 53.765 54.840 -0.186 0.000 0.821 374 L CB 2.939 44.859 42.059 -0.232 0.000 1.370 374 L HN 1.015 nan 8.230 nan 0.000 0.416 375 T N -4.518 110.013 114.554 -0.038 0.000 2.927 375 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 375 T C 1.036 175.677 174.700 -0.098 0.000 1.040 375 T CA 0.100 62.192 62.100 -0.014 0.000 1.010 375 T CB 1.502 70.390 68.868 0.032 0.000 1.177 375 T HN 0.755 nan 8.240 nan 0.000 0.546 376 T N -0.906 113.575 114.554 -0.121 0.000 2.759 376 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 376 T C 2.325 176.998 174.700 -0.045 0.000 1.042 376 T CA 1.180 63.160 62.100 -0.200 0.000 1.140 376 T CB -1.105 67.687 68.868 -0.128 0.000 0.864 376 T HN 0.870 nan 8.240 nan 0.000 0.455 377 A N 2.320 125.142 122.820 0.003 0.000 1.972 377 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 377 A C 2.140 179.739 177.584 0.025 0.000 1.169 377 A CA 1.679 53.738 52.037 0.036 0.000 0.635 377 A CB -0.754 18.261 19.000 0.025 0.000 0.810 377 A HN 0.482 nan 8.150 nan 0.000 0.446 378 D N -0.177 120.212 120.400 -0.020 0.000 2.263 378 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 378 D C 1.422 177.733 176.300 0.019 0.000 0.971 378 D CA 0.926 54.910 54.000 -0.027 0.000 0.867 378 D CB -0.099 40.644 40.800 -0.095 0.000 0.929 378 D HN 0.522 nan 8.370 nan 0.000 0.492 379 L N 0.089 121.323 121.223 0.017 0.000 2.640 379 L HA 0.136 4.475 4.340 -0.000 0.000 0.230 379 L C 0.436 177.474 176.870 0.281 0.000 1.123 379 L CA -0.053 54.833 54.840 0.076 0.000 0.900 379 L CB 0.404 42.321 42.059 -0.238 0.000 1.146 379 L HN -0.333 nan 8.230 nan 0.000 0.484 380 D N 2.212 122.746 120.400 0.223 0.000 3.032 380 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 380 D C 0.123 176.506 176.300 0.139 0.000 1.196 380 D CA 0.494 54.619 54.000 0.208 0.000 0.927 380 D CB 0.063 40.957 40.800 0.157 0.000 1.129 380 D HN 0.234 nan 8.370 nan 0.000 0.458 381 K N 0.568 121.065 120.400 0.162 0.000 2.328 381 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 381 K C -2.627 174.030 176.600 0.095 0.000 0.955 381 K CA -2.057 54.297 56.287 0.111 0.000 0.817 381 K CB 2.091 34.655 32.500 0.108 0.000 1.208 381 K HN -0.149 nan 8.250 nan 0.000 0.432 382 P HA 0.031 nan 4.420 nan 0.000 0.271 382 P C 0.421 177.692 177.300 -0.048 0.000 1.216 382 P CA 0.578 63.678 63.100 -0.001 0.000 0.771 382 P CB 0.764 32.463 31.700 -0.002 0.000 0.864 383 G N 2.548 111.276 108.800 -0.120 0.000 2.531 383 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.274 383 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.274 383 G C 0.297 174.928 174.900 -0.449 0.000 1.159 383 G CA -0.052 44.883 45.100 -0.274 0.000 0.969 383 G HN 0.382 nan 8.290 nan 0.000 0.554 384 F N 2.965 122.782 119.950 -0.222 0.000 2.765 384 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 384 F C 2.234 177.974 175.800 -0.099 0.000 1.111 384 F CA 1.279 59.089 58.000 -0.317 0.000 1.359 384 F CB 0.484 39.386 39.000 -0.163 0.000 1.097 384 F HN 1.703 nan 8.300 nan 0.000 0.577 385 G N 0.591 109.431 108.800 0.067 0.000 2.176 385 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 385 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 385 G C 0.135 175.060 174.900 0.040 0.000 0.979 385 G CA -0.158 45.002 45.100 0.101 0.000 0.641 385 G HN 0.253 nan 8.290 nan 0.000 0.530 386 L N 1.516 122.706 121.223 -0.054 0.000 2.289 386 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 386 L C 0.130 177.072 176.870 0.119 0.000 1.049 386 L CA -0.509 54.247 54.840 -0.140 0.000 0.804 386 L CB 1.840 43.528 42.059 -0.618 0.000 1.195 386 L HN 0.083 nan 8.230 nan 0.000 0.428 387 T N 4.019 118.713 114.554 0.233 0.000 2.779 387 T HA 0.468 4.817 4.350 -0.000 0.000 0.280 387 T C 0.149 175.148 174.700 0.498 0.000 0.987 387 T CA -0.508 61.815 62.100 0.373 0.000 0.966 387 T CB 0.962 69.968 68.868 0.230 0.000 0.933 387 T HN 0.352 nan 8.240 nan 0.000 0.442 388 I N 1.644 122.485 120.570 0.452 0.000 2.683 388 I HA 0.172 4.341 4.170 -0.000 0.000 0.286 388 I C 0.661 176.854 176.117 0.127 0.000 1.175 388 I CA -0.577 60.871 61.300 0.247 0.000 1.429 388 I CB 0.069 37.992 38.000 -0.128 0.000 1.371 388 I HN 0.439 nan 8.210 nan 0.000 0.569 389 N N 8.804 127.545 118.700 0.068 0.000 2.427 389 N HA 0.133 4.872 4.740 -0.000 0.000 0.269 389 N C -1.484 174.012 175.510 -0.023 0.000 1.235 389 N CA -1.990 51.079 53.050 0.031 0.000 0.934 389 N CB 0.687 39.184 38.487 0.016 0.000 1.121 389 N HN 0.426 nan 8.380 nan 0.000 0.480 390 P HA -0.007 nan 4.420 nan 0.000 0.233 390 P C 0.625 177.906 177.300 -0.033 0.000 1.167 390 P CA 0.451 63.534 63.100 -0.029 0.000 0.770 390 P CB 0.145 31.841 31.700 -0.007 0.000 0.837 391 A N 0.945 123.753 122.820 -0.021 0.000 1.972 391 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 391 A C 2.204 179.762 177.584 -0.042 0.000 1.169 391 A CA 1.745 53.768 52.037 -0.023 0.000 0.635 391 A CB -1.236 17.759 19.000 -0.009 0.000 0.810 391 A HN 0.250 nan 8.150 nan 0.000 0.446 392 A N -1.464 121.319 122.820 -0.062 0.000 2.379 392 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 392 A C 1.739 179.248 177.584 -0.125 0.000 1.272 392 A CA 0.427 52.411 52.037 -0.088 0.000 0.886 392 A CB -0.322 18.613 19.000 -0.108 0.000 0.962 392 A HN 0.377 nan 8.150 nan 0.000 0.504 393 R N -0.287 120.140 120.500 -0.123 0.000 2.189 393 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 393 R C 2.025 178.240 176.300 -0.141 0.000 1.074 393 R CA 1.299 57.300 56.100 -0.166 0.000 0.991 393 R CB -0.287 29.927 30.300 -0.144 0.000 0.883 393 R HN 0.440 nan 8.270 nan 0.000 0.457 394 A N 0.278 123.044 122.820 -0.090 0.000 2.014 394 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 394 A C 1.683 179.233 177.584 -0.056 0.000 1.163 394 A CA 1.005 53.005 52.037 -0.062 0.000 0.652 394 A CB -0.192 18.783 19.000 -0.041 0.000 0.808 394 A HN 0.172 nan 8.150 nan 0.000 0.449 395 K N -0.440 119.919 120.400 -0.068 0.000 2.288 395 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 395 K C -0.263 176.312 176.600 -0.043 0.000 1.048 395 K CA 0.290 56.545 56.287 -0.053 0.000 0.956 395 K CB -0.253 32.211 32.500 -0.059 0.000 0.746 395 K HN 0.454 nan 8.250 nan 0.000 0.461 396 L N 2.821 123.991 121.223 -0.089 0.000 2.462 396 L HA 0.182 4.522 4.340 -0.000 0.000 0.283 396 L C -0.086 176.824 176.870 0.067 0.000 1.166 396 L CA -0.228 54.570 54.840 -0.070 0.000 0.964 396 L CB -0.204 41.623 42.059 -0.385 0.000 1.294 396 L HN -0.011 nan 8.230 nan 0.000 0.449 397 I N 5.000 125.660 120.570 0.150 0.000 2.379 397 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 397 I C -1.927 174.405 176.117 0.359 0.000 1.063 397 I CA -1.836 59.576 61.300 0.186 0.000 1.351 397 I CB 0.373 38.426 38.000 0.088 0.000 1.410 397 I HN 0.275 nan 8.210 nan 0.000 0.505 398 P HA 0.025 nan 4.420 nan 0.000 0.269 398 P C 0.387 177.863 177.300 0.292 0.000 1.209 398 P CA -0.207 63.099 63.100 0.343 0.000 0.776 398 P CB 0.624 32.489 31.700 0.275 0.000 0.876 399 S N -0.217 115.606 115.700 0.206 0.000 2.650 399 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 399 S C 0.794 175.465 174.600 0.118 0.000 0.960 399 S CA 0.301 58.623 58.200 0.204 0.000 0.925 399 S CB -0.894 62.420 63.200 0.191 0.000 0.775 399 S HN 0.290 nan 8.310 nan 0.000 0.525 400 D N 2.022 122.551 120.400 0.215 0.000 2.182 400 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 400 D C 1.550 177.961 176.300 0.186 0.000 0.986 400 D CA 1.453 55.593 54.000 0.232 0.000 0.847 400 D CB -0.616 40.275 40.800 0.151 0.000 0.942 400 D HN 0.864 nan 8.370 nan 0.000 0.467 401 Y N -0.023 120.304 120.300 0.044 0.000 2.333 401 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 401 Y C 1.664 177.529 175.900 -0.058 0.000 1.144 401 Y CA 0.663 58.766 58.100 0.005 0.000 1.228 401 Y CB -0.642 37.819 38.460 0.001 0.000 0.985 401 Y HN -0.046 nan 8.280 nan 0.000 0.542 402 L N -0.891 119.792 121.223 -0.899 0.000 2.395 402 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 402 L C 0.770 177.279 176.870 -0.601 0.000 1.130 402 L CA 0.661 54.958 54.840 -0.905 0.000 0.826 402 L CB -0.300 41.101 42.059 -1.097 0.000 0.941 402 L HN 0.222 nan 8.230 nan 0.000 0.451 403 F N -1.211 118.700 119.950 -0.065 0.000 2.653 403 F HA 0.176 4.703 4.527 -0.000 0.000 0.304 403 F C 0.899 176.692 175.800 -0.011 0.000 1.092 403 F CA -0.381 57.603 58.000 -0.027 0.000 1.279 403 F CB -0.119 38.813 39.000 -0.113 0.000 1.044 403 F HN -0.259 nan 8.300 nan 0.000 0.564 404 K N 1.614 122.074 120.400 0.100 0.000 2.333 404 K HA 0.232 4.552 4.320 -0.000 0.000 0.241 404 K C -0.394 176.244 176.600 0.062 0.000 1.193 404 K CA -0.166 56.172 56.287 0.086 0.000 1.142 404 K CB 0.423 32.976 32.500 0.089 0.000 1.731 404 K HN 0.033 nan 8.250 nan 0.000 0.344 405 V N 4.194 124.149 119.914 0.068 0.000 2.432 405 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 405 V C -1.811 174.305 176.094 0.036 0.000 1.046 405 V CA -1.847 60.484 62.300 0.051 0.000 0.945 405 V CB 0.453 32.316 31.823 0.067 0.000 0.992 405 V HN 0.589 nan 8.190 nan 0.000 0.471 406 P HA 0.315 nan 4.420 nan 0.000 0.273 406 P C -0.531 176.777 177.300 0.014 0.000 1.250 406 P CA -0.274 62.837 63.100 0.018 0.000 0.793 406 P CB 0.908 32.617 31.700 0.014 0.000 1.011 407 E N 0.000 120.206 120.200 0.010 0.000 2.725 407 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 407 E CA 0.000 56.404 56.400 0.006 0.000 0.976 407 E CB 0.000 29.703 29.700 0.005 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440