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 1y9d_1_D DATA FIRST_RESID 9 DATA SEQUENCE TNILAGAAVI KVLEAWGVDH LYGIPGGSIN SIMDALSAER DRIHYIQVRH DATA SEQUENCE EEVGAMAAAA DAKLTGKIGV CFGSAGPGGT HLMNGLYDAR EDHVPVLALI DATA SEQUENCE GQFGTTGXXX XXXXEMNENP IYADVADYNV TAVNAATLPH VIDEAIRRAY DATA SEQUENCE AHQGVAVVQI PVDLPWQQIP AEDWYASAXX XXXXXXPEPD VQAVTRLTQT DATA SEQUENCE LLAAERPLIY YGIGARKAGK ELEQLSKTLK IPLMSTYPAK GIVADRYPAY DATA SEQUENCE LGSANRAAQK PANEALAQAD VVLFVGNNYX XXXXXXXXXN TRYFLQIDID DATA SEQUENCE PAKLGKRHKT DIAVLADAQK TLAAILAQVS ERESTPWWQA NLANVKNWRA DATA SEQUENCE YLASLEDKQE GPLQAYQVLR AVNKIAEPDA IYSIDVGDIN LNANRHLKLT DATA SEQUENCE PSNRHITSNL FATMGVGIPG AIAAKLNYPE RQVFNLAGDG GASMTMQDLA DATA SEQUENCE TQVQYHLPVI NVVFTNCQYG FIKDEQEDTN QNDFIGVEFN DIDFSKIADG DATA SEQUENCE VHMQAFRVNK IEQLPDVFEQ AKAIAQHEPV LIDAVITGDR PLPAEKLRLD DATA SEQUENCE SAMSSAADIE AFKQRYEAQD LQPLSTYLKQ FGLDD 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.718 174.700 0.030 0.000 1.109 9 T CA 0.000 62.110 62.100 0.017 0.000 1.349 9 T CB 0.000 68.877 68.868 0.014 0.000 0.612 10 N N 1.545 120.266 118.700 0.035 0.000 2.458 10 N HA 0.830 5.581 4.740 0.018 0.000 0.271 10 N C -0.818 174.727 175.510 0.059 0.000 1.210 10 N CA -0.835 52.243 53.050 0.046 0.000 0.978 10 N CB 1.297 39.805 38.487 0.035 0.000 1.206 10 N HN 0.587 nan 8.380 nan 0.000 0.536 11 I N 0.610 121.219 120.570 0.064 0.000 2.882 11 I HA 0.205 4.386 4.170 0.018 0.000 0.298 11 I C -1.424 174.711 176.117 0.029 0.000 1.462 11 I CA -0.625 60.709 61.300 0.056 0.000 1.000 11 I CB 1.642 39.700 38.000 0.097 0.000 1.340 11 I HN 0.361 nan 8.210 nan 0.000 0.462 12 L N 5.559 126.790 121.223 0.013 0.000 2.410 12 L HA 0.223 4.574 4.340 0.018 0.000 0.273 12 L C 1.531 178.366 176.870 -0.059 0.000 1.152 12 L CA 0.288 55.130 54.840 0.003 0.000 0.855 12 L CB 1.357 43.432 42.059 0.028 0.000 1.129 12 L HN 0.876 nan 8.230 nan 0.000 0.463 13 A N 3.750 126.531 122.820 -0.065 0.000 1.927 13 A HA -0.192 4.139 4.320 0.018 0.000 0.220 13 A C 2.171 179.639 177.584 -0.193 0.000 1.185 13 A CA 2.076 54.038 52.037 -0.125 0.000 0.639 13 A CB -1.082 17.863 19.000 -0.091 0.000 0.820 13 A HN 0.990 nan 8.150 nan 0.000 0.451 14 G N -0.660 108.029 108.800 -0.185 0.000 2.469 14 G HA2 -0.063 3.908 3.960 0.018 0.000 0.219 14 G HA3 -0.063 3.908 3.960 0.018 0.000 0.219 14 G C 1.740 176.508 174.900 -0.220 0.000 1.150 14 G CA 1.625 46.585 45.100 -0.233 0.000 0.763 14 G HN 0.909 nan 8.290 nan 0.000 0.561 15 A N 0.954 123.671 122.820 -0.172 0.000 1.930 15 A HA 0.352 4.683 4.320 0.018 0.000 0.217 15 A C 2.802 180.241 177.584 -0.241 0.000 1.175 15 A CA 2.062 54.008 52.037 -0.153 0.000 0.627 15 A CB -0.669 18.284 19.000 -0.079 0.000 0.815 15 A HN 0.775 nan 8.150 nan 0.000 0.443 16 A N -0.375 122.229 122.820 -0.361 0.000 1.902 16 A HA -0.002 4.329 4.320 0.018 0.000 0.217 16 A C 2.210 179.365 177.584 -0.714 0.000 1.181 16 A CA 1.727 53.303 52.037 -0.768 0.000 0.623 16 A CB -1.005 17.379 19.000 -1.028 0.000 0.818 16 A HN 0.375 nan 8.150 nan 0.000 0.443 17 V N 0.877 120.522 119.914 -0.448 0.000 2.252 17 V HA -0.311 3.820 4.120 0.018 0.000 0.249 17 V C 2.447 178.387 176.094 -0.257 0.000 1.056 17 V CA 2.099 64.208 62.300 -0.318 0.000 1.022 17 V CB -0.754 30.919 31.823 -0.251 0.000 0.641 17 V HN 0.550 nan 8.190 nan 0.000 0.445 18 I N -0.334 120.096 120.570 -0.232 0.000 2.286 18 I HA -0.166 4.015 4.170 0.018 0.000 0.248 18 I C 2.428 178.470 176.117 -0.124 0.000 1.115 18 I CA 1.506 62.710 61.300 -0.159 0.000 1.392 18 I CB -1.385 36.532 38.000 -0.140 0.000 1.065 18 I HN 0.334 nan 8.210 nan 0.000 0.418 19 K N 0.827 121.120 120.400 -0.178 0.000 2.097 19 K HA -0.044 4.287 4.320 0.018 0.000 0.206 19 K C 2.320 178.898 176.600 -0.036 0.000 1.049 19 K CA 0.779 57.014 56.287 -0.086 0.000 0.933 19 K CB -0.902 31.567 32.500 -0.051 0.000 0.717 19 K HN 0.216 nan 8.250 nan 0.000 0.442 20 V N 2.317 122.118 119.914 -0.188 0.000 2.255 20 V HA -0.261 3.870 4.120 0.018 0.000 0.247 20 V C 2.516 178.736 176.094 0.211 0.000 1.051 20 V CA 1.653 63.983 62.300 0.050 0.000 1.018 20 V CB -0.633 31.185 31.823 -0.010 0.000 0.641 20 V HN 0.182 nan 8.190 nan 0.000 0.445 21 L N -0.259 121.014 121.223 0.084 0.000 1.990 21 L HA -0.285 4.066 4.340 0.018 0.000 0.213 21 L C 2.601 179.548 176.870 0.129 0.000 1.072 21 L CA 2.164 57.065 54.840 0.102 0.000 0.755 21 L CB -0.870 41.188 42.059 -0.002 0.000 0.889 21 L HN 0.403 nan 8.230 nan 0.000 0.432 22 E N 0.160 120.402 120.200 0.070 0.000 2.110 22 E HA -0.210 4.151 4.350 0.018 0.000 0.193 22 E C 2.267 178.925 176.600 0.097 0.000 0.988 22 E CA 1.142 57.579 56.400 0.062 0.000 0.804 22 E CB -0.235 29.483 29.700 0.030 0.000 0.745 22 E HN 0.519 nan 8.360 nan 0.000 0.458 23 A N 0.192 123.087 122.820 0.125 0.000 2.019 23 A HA -0.150 4.181 4.320 0.018 0.000 0.219 23 A C 1.311 178.895 177.584 0.001 0.000 1.164 23 A CA 0.859 52.938 52.037 0.069 0.000 0.644 23 A CB -0.671 18.389 19.000 0.100 0.000 0.805 23 A HN 0.378 nan 8.150 nan 0.000 0.449 24 W N -1.170 120.172 121.300 0.069 0.000 3.290 24 W HA 0.384 5.047 4.660 0.005 0.000 0.287 24 W C 1.532 178.087 176.519 0.060 0.000 1.288 24 W CA 0.703 58.094 57.345 0.077 0.000 1.725 24 W CB 0.227 29.749 29.460 0.104 0.000 1.103 24 W HN 0.528 nan 8.180 nan 0.000 0.670 25 G N 0.297 109.217 108.800 0.199 0.000 2.136 25 G HA2 -0.296 3.675 3.960 0.018 0.000 0.242 25 G HA3 -0.296 3.675 3.960 0.018 0.000 0.242 25 G C 0.015 174.969 174.900 0.090 0.000 0.989 25 G CA -0.028 45.146 45.100 0.123 0.000 0.682 25 G HN 0.005 nan 8.290 nan 0.000 0.522 26 V N 1.601 121.566 119.914 0.085 0.000 2.450 26 V HA 0.139 4.270 4.120 0.018 0.000 0.281 26 V C 1.551 177.615 176.094 -0.050 0.000 1.019 26 V CA 1.020 63.312 62.300 -0.013 0.000 1.062 26 V CB 1.405 33.216 31.823 -0.019 0.000 0.979 26 V HN 0.497 nan 8.190 nan 0.000 0.477 27 D N 3.785 124.131 120.400 -0.090 0.000 2.262 27 D HA -0.016 4.635 4.640 0.018 0.000 0.212 27 D C 0.507 176.837 176.300 0.050 0.000 0.964 27 D CA 0.591 54.593 54.000 0.004 0.000 0.875 27 D CB 0.522 41.397 40.800 0.125 0.000 0.996 27 D HN 0.804 nan 8.370 nan 0.000 0.497 28 H N -0.933 118.098 119.070 -0.064 0.000 2.980 28 H HA 0.557 5.124 4.556 0.019 0.000 0.367 28 H C -0.622 174.537 175.328 -0.281 0.000 1.206 28 H CA -1.046 54.904 56.048 -0.163 0.000 1.126 28 H CB 1.422 31.050 29.762 -0.223 0.000 1.838 28 H HN 0.052 nan 8.280 nan 0.000 0.552 29 L N -0.596 120.469 121.223 -0.264 0.000 2.479 29 L HA 0.723 5.074 4.340 0.018 0.000 0.255 29 L C -1.989 174.672 176.870 -0.348 0.000 1.026 29 L CA -1.186 53.495 54.840 -0.265 0.000 0.842 29 L CB 2.597 44.684 42.059 0.046 0.000 1.444 29 L HN 0.490 nan 8.230 nan 0.000 0.409 30 Y N 0.088 120.429 120.300 0.069 0.000 2.485 30 Y HA 0.957 5.517 4.550 0.016 0.000 0.345 30 Y C 0.612 176.255 175.900 -0.428 0.000 0.998 30 Y CA -0.104 57.931 58.100 -0.109 0.000 1.059 30 Y CB 2.472 40.858 38.460 -0.123 0.000 1.234 30 Y HN 1.043 nan 8.280 nan 0.000 0.461 31 G N 1.187 109.748 108.800 -0.399 0.000 2.321 31 G HA2 0.550 4.521 3.960 0.018 0.000 0.296 31 G HA3 0.550 4.521 3.960 0.018 0.000 0.296 31 G C -2.248 172.448 174.900 -0.340 0.000 1.287 31 G CA -0.870 43.586 45.100 -1.074 0.000 0.846 31 G HN 0.492 nan 8.290 nan 0.000 0.508 32 I N 1.967 122.410 120.570 -0.212 0.000 2.534 32 I HA 0.393 4.574 4.170 0.018 0.000 0.288 32 I C -2.243 174.070 176.117 0.325 0.000 1.077 32 I CA -1.984 59.409 61.300 0.155 0.000 1.051 32 I CB 3.125 41.179 38.000 0.090 0.000 1.234 32 I HN 0.293 nan 8.210 nan 0.000 0.425 33 P HA 0.382 nan 4.420 nan 0.000 0.274 33 P C -0.442 176.953 177.300 0.158 0.000 1.237 33 P CA -0.070 63.180 63.100 0.249 0.000 0.793 33 P CB 1.367 33.160 31.700 0.156 0.000 0.977 34 G N -0.794 108.067 108.800 0.102 0.000 2.695 34 G HA2 0.466 4.437 3.960 0.018 0.000 0.290 34 G HA3 0.466 4.437 3.960 0.018 0.000 0.290 34 G C 0.791 175.717 174.900 0.042 0.000 1.410 34 G CA -0.216 44.931 45.100 0.078 0.000 0.844 34 G HN 0.459 nan 8.290 nan 0.000 0.478 35 G N 0.112 108.944 108.800 0.053 0.000 2.440 35 G HA2 -0.166 3.805 3.960 0.018 0.000 0.218 35 G HA3 -0.166 3.805 3.960 0.018 0.000 0.218 35 G C 2.046 176.934 174.900 -0.021 0.000 1.154 35 G CA 2.223 47.343 45.100 0.034 0.000 0.767 35 G HN 1.434 nan 8.290 nan 0.000 0.552 36 S N -0.574 115.129 115.700 0.005 0.000 2.547 36 S HA 0.147 4.628 4.470 0.018 0.000 0.235 36 S C 1.675 176.212 174.600 -0.105 0.000 0.980 36 S CA 0.824 59.006 58.200 -0.029 0.000 0.941 36 S CB 0.015 63.267 63.200 0.086 0.000 0.763 36 S HN 0.339 nan 8.310 nan 0.000 0.532 37 I N 0.264 120.762 120.570 -0.119 0.000 3.966 37 I HA 0.310 4.491 4.170 0.018 0.000 0.324 37 I C 0.737 176.665 176.117 -0.316 0.000 1.517 37 I CA -0.131 61.033 61.300 -0.227 0.000 1.117 37 I CB 0.331 38.224 38.000 -0.178 0.000 1.190 37 I HN 0.022 nan 8.210 nan 0.000 0.466 38 N N 0.618 119.160 118.700 -0.263 0.000 2.459 38 N HA -0.107 4.644 4.740 0.018 0.000 0.181 38 N C 2.024 177.282 175.510 -0.419 0.000 1.046 38 N CA 1.482 54.405 53.050 -0.212 0.000 0.904 38 N CB 0.114 38.603 38.487 0.004 0.000 0.964 38 N HN 0.500 nan 8.380 nan 0.000 0.444 39 S N -0.199 114.941 115.700 -0.933 0.000 2.414 39 S HA 0.031 4.512 4.470 0.018 0.000 0.227 39 S C 1.865 175.996 174.600 -0.781 0.000 1.022 39 S CA 0.278 57.601 58.200 -1.461 0.000 0.958 39 S CB -0.074 61.657 63.200 -2.449 0.000 0.797 39 S HN 0.039 nan 8.310 nan 0.000 0.493 40 I N 1.883 122.088 120.570 -0.607 0.000 2.286 40 I HA -0.030 4.151 4.170 0.018 0.000 0.245 40 I C 2.464 178.305 176.117 -0.461 0.000 1.104 40 I CA 1.078 62.076 61.300 -0.503 0.000 1.397 40 I CB -1.169 36.506 38.000 -0.542 0.000 1.072 40 I HN 0.302 nan 8.210 nan 0.000 0.417 41 M N 0.174 119.498 119.600 -0.461 0.000 2.082 41 M HA -0.252 4.239 4.480 0.018 0.000 0.258 41 M C 2.024 178.191 176.300 -0.222 0.000 1.069 41 M CA 1.693 56.773 55.300 -0.367 0.000 1.102 41 M CB -1.568 30.875 32.600 -0.262 0.000 1.336 41 M HN 0.164 nan 8.290 nan 0.000 0.404 42 D N 0.106 120.410 120.400 -0.160 0.000 2.133 42 D HA -0.097 4.554 4.640 0.018 0.000 0.195 42 D C 1.916 178.183 176.300 -0.054 0.000 0.997 42 D CA 1.852 55.838 54.000 -0.023 0.000 0.840 42 D CB 0.020 40.913 40.800 0.154 0.000 0.947 42 D HN 0.338 nan 8.370 nan 0.000 0.452 43 A N -0.035 122.704 122.820 -0.135 0.000 1.930 43 A HA -0.075 4.256 4.320 0.018 0.000 0.217 43 A C 2.485 179.997 177.584 -0.120 0.000 1.175 43 A CA 0.820 52.782 52.037 -0.126 0.000 0.627 43 A CB -0.711 18.181 19.000 -0.180 0.000 0.815 43 A HN 0.331 nan 8.150 nan 0.000 0.443 44 L N -0.827 120.296 121.223 -0.166 0.000 2.083 44 L HA -0.152 4.199 4.340 0.018 0.000 0.209 44 L C 2.907 179.743 176.870 -0.056 0.000 1.083 44 L CA 1.382 56.142 54.840 -0.132 0.000 0.752 44 L CB -0.343 41.584 42.059 -0.220 0.000 0.899 44 L HN 0.484 nan 8.230 nan 0.000 0.433 45 S N -0.299 115.370 115.700 -0.050 0.000 2.356 45 S HA -0.199 4.282 4.470 0.018 0.000 0.223 45 S C 2.088 176.698 174.600 0.017 0.000 1.032 45 S CA 1.322 59.525 58.200 0.005 0.000 1.005 45 S CB -0.107 63.098 63.200 0.009 0.000 0.867 45 S HN 0.474 nan 8.310 nan 0.000 0.449 46 A N 0.533 123.355 122.820 0.002 0.000 2.070 46 A HA 0.003 4.334 4.320 0.018 0.000 0.220 46 A C 1.656 179.244 177.584 0.007 0.000 1.159 46 A CA 1.181 53.223 52.037 0.009 0.000 0.656 46 A CB -0.185 18.817 19.000 0.003 0.000 0.800 46 A HN 0.500 nan 8.150 nan 0.000 0.453 47 E N -0.686 119.512 120.200 -0.004 0.000 2.558 47 E HA 0.023 4.384 4.350 0.018 0.000 0.205 47 E C 1.333 177.934 176.600 0.001 0.000 1.006 47 E CA 0.017 56.411 56.400 -0.010 0.000 0.961 47 E CB 0.091 29.769 29.700 -0.037 0.000 1.044 47 E HN 0.865 nan 8.360 nan 0.000 0.465 48 R N 0.828 121.351 120.500 0.038 0.000 2.293 48 R HA -0.088 4.263 4.340 0.018 0.000 0.219 48 R C 0.771 177.132 176.300 0.101 0.000 1.091 48 R CA 1.340 57.491 56.100 0.085 0.000 1.004 48 R CB -0.203 30.174 30.300 0.129 0.000 0.865 48 R HN -0.059 nan 8.270 nan 0.000 0.469 49 D N 0.828 121.265 120.400 0.062 0.000 2.234 49 D HA -0.108 4.543 4.640 0.018 0.000 0.205 49 D C 1.484 177.799 176.300 0.026 0.000 0.962 49 D CA 0.675 54.720 54.000 0.074 0.000 0.855 49 D CB -0.064 40.768 40.800 0.054 0.000 0.951 49 D HN 0.335 nan 8.370 nan 0.000 0.500 50 R N -0.702 119.761 120.500 -0.060 0.000 2.369 50 R HA 0.430 4.781 4.340 0.018 0.000 0.210 50 R C 0.294 176.438 176.300 -0.260 0.000 0.881 50 R CA -0.103 55.932 56.100 -0.108 0.000 1.031 50 R CB 1.567 31.839 30.300 -0.045 0.000 1.184 50 R HN 0.099 nan 8.270 nan 0.000 0.581 51 I N 0.712 121.099 120.570 -0.305 0.000 2.619 51 I HA 0.266 4.447 4.170 0.018 0.000 0.292 51 I C -1.367 174.554 176.117 -0.325 0.000 1.100 51 I CA -0.971 60.123 61.300 -0.344 0.000 1.043 51 I CB 1.839 39.759 38.000 -0.133 0.000 1.239 51 I HN 0.132 nan 8.210 nan 0.000 0.420 52 H N 6.421 125.530 119.070 0.065 0.000 2.597 52 H HA 0.242 4.808 4.556 0.018 0.000 0.303 52 H C -1.299 174.058 175.328 0.048 0.000 1.057 52 H CA -0.426 55.659 56.048 0.062 0.000 1.261 52 H CB 0.870 30.650 29.762 0.031 0.000 1.397 52 H HN 0.441 nan 8.280 nan 0.000 0.461 53 Y N 4.881 125.227 120.300 0.076 0.000 2.327 53 Y HA 0.278 4.839 4.550 0.017 0.000 0.336 53 Y C -1.102 174.758 175.900 -0.068 0.000 1.035 53 Y CA -1.378 56.739 58.100 0.028 0.000 1.165 53 Y CB 0.513 39.039 38.460 0.111 0.000 1.181 53 Y HN 0.488 nan 8.280 nan 0.000 0.494 54 I N 7.288 127.395 120.570 -0.773 0.000 2.328 54 I HA 0.183 4.364 4.170 0.018 0.000 0.287 54 I C -0.199 175.379 176.117 -0.899 0.000 1.012 54 I CA -0.682 60.024 61.300 -0.991 0.000 1.195 54 I CB 1.116 38.679 38.000 -0.728 0.000 1.350 54 I HN 0.653 nan 8.210 nan 0.000 0.464 55 Q N 7.066 126.424 119.800 -0.737 0.000 2.307 55 Q HA 0.327 4.678 4.340 0.018 0.000 0.259 55 Q C -0.634 175.370 176.000 0.006 0.000 0.998 55 Q CA -0.199 55.438 55.803 -0.277 0.000 0.923 55 Q CB 1.488 30.239 28.738 0.021 0.000 1.196 55 Q HN 0.607 nan 8.270 nan 0.000 0.416 56 V N 2.955 122.875 119.914 0.009 0.000 3.262 56 V HA 0.483 4.614 4.120 0.018 0.000 0.313 56 V C 0.745 176.879 176.094 0.067 0.000 1.070 56 V CA -0.602 61.727 62.300 0.048 0.000 1.049 56 V CB 1.436 33.270 31.823 0.019 0.000 1.157 56 V HN 0.758 nan 8.190 nan 0.000 0.454 57 R N -0.467 120.076 120.500 0.072 0.000 2.308 57 R HA 0.299 4.650 4.340 0.018 0.000 0.202 57 R C 0.158 176.524 176.300 0.110 0.000 0.898 57 R CA 0.342 56.491 56.100 0.081 0.000 1.046 57 R CB -0.288 30.053 30.300 0.069 0.000 1.026 57 R HN 0.930 nan 8.270 nan 0.000 0.512 58 H N 0.100 119.160 119.070 -0.018 0.000 2.947 58 H HA 0.193 4.760 4.556 0.018 0.000 0.354 58 H C -0.199 175.092 175.328 -0.061 0.000 1.085 58 H CA -0.233 55.779 56.048 -0.059 0.000 1.253 58 H CB 1.799 31.482 29.762 -0.132 0.000 1.757 58 H HN -0.206 nan 8.280 nan 0.000 0.523 59 E N 2.252 122.510 120.200 0.096 0.000 2.268 59 E HA -0.163 4.198 4.350 0.018 0.000 0.195 59 E C 1.810 178.488 176.600 0.129 0.000 0.995 59 E CA 1.208 57.664 56.400 0.094 0.000 0.836 59 E CB 0.217 29.979 29.700 0.102 0.000 0.763 59 E HN 0.788 nan 8.360 nan 0.000 0.491 60 E N 0.784 121.143 120.200 0.265 0.000 2.085 60 E HA -0.204 4.157 4.350 0.018 0.000 0.194 60 E C 1.885 178.473 176.600 -0.021 0.000 0.994 60 E CA 1.532 57.986 56.400 0.089 0.000 0.801 60 E CB -0.330 29.354 29.700 -0.027 0.000 0.743 60 E HN 0.112 nan 8.360 nan 0.000 0.453 61 V N 1.564 121.451 119.914 -0.046 0.000 2.392 61 V HA -0.231 3.900 4.120 0.018 0.000 0.249 61 V C 2.516 178.488 176.094 -0.203 0.000 1.059 61 V CA 2.037 64.272 62.300 -0.110 0.000 1.051 61 V CB -0.992 30.784 31.823 -0.079 0.000 0.658 61 V HN 0.587 nan 8.190 nan 0.000 0.455 62 G N -0.641 108.064 108.800 -0.160 0.000 2.404 62 G HA2 -0.148 3.823 3.960 0.018 0.000 0.215 62 G HA3 -0.148 3.823 3.960 0.018 0.000 0.215 62 G C 1.762 176.524 174.900 -0.230 0.000 1.174 62 G CA 0.916 45.872 45.100 -0.241 0.000 0.780 62 G HN 0.606 nan 8.290 nan 0.000 0.537 63 A N 0.550 123.311 122.820 -0.099 0.000 1.930 63 A HA 0.084 4.415 4.320 0.018 0.000 0.217 63 A C 2.448 179.978 177.584 -0.090 0.000 1.175 63 A CA 1.708 53.710 52.037 -0.058 0.000 0.627 63 A CB -0.327 18.670 19.000 -0.005 0.000 0.815 63 A HN 0.382 nan 8.150 nan 0.000 0.443 64 M N -0.568 118.968 119.600 -0.107 0.000 2.175 64 M HA -0.088 4.403 4.480 0.018 0.000 0.264 64 M C 2.455 178.663 176.300 -0.153 0.000 1.063 64 M CA 1.346 56.589 55.300 -0.093 0.000 1.119 64 M CB -0.303 32.256 32.600 -0.067 0.000 1.377 64 M HN 0.458 nan 8.290 nan 0.000 0.415 65 A N 0.310 122.930 122.820 -0.333 0.000 1.929 65 A HA 0.046 4.377 4.320 0.018 0.000 0.216 65 A C 2.375 179.801 177.584 -0.263 0.000 1.176 65 A CA 1.604 53.369 52.037 -0.455 0.000 0.628 65 A CB -0.846 17.512 19.000 -1.070 0.000 0.816 65 A HN 0.460 nan 8.150 nan 0.000 0.444 66 A N 0.135 122.828 122.820 -0.212 0.000 1.908 66 A HA 0.108 4.439 4.320 0.018 0.000 0.218 66 A C 2.507 180.105 177.584 0.023 0.000 1.181 66 A CA 2.192 54.270 52.037 0.069 0.000 0.627 66 A CB -1.053 18.002 19.000 0.091 0.000 0.818 66 A HN 1.050 nan 8.150 nan 0.000 0.445 67 A N -0.167 122.642 122.820 -0.020 0.000 1.908 67 A HA 0.121 4.452 4.320 0.018 0.000 0.218 67 A C 2.520 180.119 177.584 0.025 0.000 1.181 67 A CA 2.263 54.297 52.037 -0.007 0.000 0.627 67 A CB -1.058 17.936 19.000 -0.011 0.000 0.818 67 A HN 1.112 nan 8.150 nan 0.000 0.445 68 A N -0.216 122.620 122.820 0.026 0.000 1.933 68 A HA -0.180 4.151 4.320 0.018 0.000 0.218 68 A C 1.796 179.443 177.584 0.105 0.000 1.175 68 A CA 1.820 53.894 52.037 0.061 0.000 0.628 68 A CB -0.608 18.420 19.000 0.047 0.000 0.814 68 A HN 0.471 nan 8.150 nan 0.000 0.444 69 D N 0.193 120.669 120.400 0.127 0.000 2.106 69 D HA -0.157 4.494 4.640 0.018 0.000 0.191 69 D C 2.205 178.572 176.300 0.111 0.000 0.997 69 D CA 1.884 55.980 54.000 0.161 0.000 0.834 69 D CB -0.387 40.514 40.800 0.169 0.000 0.956 69 D HN 0.435 nan 8.370 nan 0.000 0.448 70 A N 0.597 123.459 122.820 0.070 0.000 1.968 70 A HA -0.134 4.197 4.320 0.018 0.000 0.217 70 A C 2.055 179.687 177.584 0.080 0.000 1.169 70 A CA 1.131 53.201 52.037 0.054 0.000 0.638 70 A CB -0.232 18.768 19.000 -0.001 0.000 0.812 70 A HN 0.143 nan 8.150 nan 0.000 0.446 71 K N -0.338 120.110 120.400 0.081 0.000 2.097 71 K HA -0.030 4.301 4.320 0.018 0.000 0.206 71 K C 1.729 178.397 176.600 0.112 0.000 1.049 71 K CA 1.322 57.662 56.287 0.089 0.000 0.933 71 K CB -0.308 32.239 32.500 0.078 0.000 0.717 71 K HN 0.448 nan 8.250 nan 0.000 0.442 72 L N 0.098 121.408 121.223 0.145 0.000 2.068 72 L HA -0.110 4.241 4.340 0.018 0.000 0.204 72 L C 2.463 179.465 176.870 0.221 0.000 1.076 72 L CA 1.504 56.467 54.840 0.205 0.000 0.753 72 L CB -0.345 41.893 42.059 0.299 0.000 0.910 72 L HN 0.329 nan 8.230 nan 0.000 0.439 73 T N -5.125 109.540 114.554 0.186 0.000 3.001 73 T HA 0.287 4.648 4.350 0.018 0.000 0.251 73 T C 1.462 176.251 174.700 0.149 0.000 1.040 73 T CA 0.454 62.659 62.100 0.175 0.000 0.985 73 T CB 0.909 69.853 68.868 0.126 0.000 1.011 73 T HN 0.404 nan 8.240 nan 0.000 0.509 74 G N 1.353 110.237 108.800 0.141 0.000 2.205 74 G HA2 -0.293 3.678 3.960 0.018 0.000 0.261 74 G HA3 -0.293 3.678 3.960 0.018 0.000 0.261 74 G C 0.002 175.028 174.900 0.210 0.000 0.980 74 G CA 0.450 45.644 45.100 0.156 0.000 0.632 74 G HN 0.850 nan 8.290 nan 0.000 0.533 75 K N 0.644 121.150 120.400 0.175 0.000 2.143 75 K HA 0.664 4.995 4.320 0.018 0.000 0.272 75 K C 0.861 177.495 176.600 0.057 0.000 1.001 75 K CA -0.992 55.422 56.287 0.212 0.000 0.915 75 K CB 0.754 33.340 32.500 0.143 0.000 1.047 75 K HN 0.264 nan 8.250 nan 0.000 0.458 76 I N 3.405 123.916 120.570 -0.098 0.000 2.826 76 I HA 0.011 4.192 4.170 0.018 0.000 0.295 76 I C 0.368 176.394 176.117 -0.152 0.000 1.213 76 I CA 0.618 61.725 61.300 -0.322 0.000 1.436 76 I CB 0.271 37.886 38.000 -0.641 0.000 1.348 76 I HN 0.799 nan 8.210 nan 0.000 0.570 77 G N 6.224 114.954 108.800 -0.118 0.000 2.448 77 G HA2 0.543 4.514 3.960 0.018 0.000 0.285 77 G HA3 0.543 4.514 3.960 0.018 0.000 0.285 77 G C -1.141 173.735 174.900 -0.040 0.000 1.176 77 G CA -0.434 44.643 45.100 -0.039 0.000 0.852 77 G HN 0.525 nan 8.290 nan 0.000 0.530 78 V N 0.408 120.338 119.914 0.026 0.000 2.686 78 V HA 0.551 4.682 4.120 0.018 0.000 0.306 78 V C 0.045 176.229 176.094 0.149 0.000 1.065 78 V CA -0.738 61.581 62.300 0.032 0.000 0.894 78 V CB 1.132 32.946 31.823 -0.015 0.000 1.004 78 V HN 1.247 nan 8.190 nan 0.000 0.424 79 C N 3.424 122.805 119.300 0.135 0.000 3.171 79 C HA 1.012 5.483 4.460 0.018 0.000 0.308 79 C C -0.924 174.180 174.990 0.190 0.000 1.334 79 C CA -1.004 58.103 59.018 0.148 0.000 1.473 79 C CB 1.274 29.062 27.740 0.081 0.000 1.866 79 C HN 0.989 nan 8.230 nan 0.000 0.465 80 F N -0.354 119.638 119.950 0.071 0.000 2.643 80 F HA 0.962 5.500 4.527 0.017 0.000 0.314 80 F C -0.255 175.571 175.800 0.043 0.000 1.096 80 F CA -0.511 57.498 58.000 0.015 0.000 0.953 80 F CB 1.430 40.417 39.000 -0.022 0.000 1.345 80 F HN 1.133 nan 8.300 nan 0.000 0.468 81 G N 0.371 109.341 108.800 0.284 0.000 2.696 81 G HA2 0.536 4.507 3.960 0.018 0.000 0.295 81 G HA3 0.536 4.507 3.960 0.018 0.000 0.295 81 G C -1.334 173.690 174.900 0.206 0.000 1.398 81 G CA -0.598 44.619 45.100 0.195 0.000 0.920 81 G HN 1.074 nan 8.290 nan 0.000 0.492 82 S N 0.347 116.151 115.700 0.174 0.000 2.596 82 S HA 0.609 5.090 4.470 0.018 0.000 0.260 82 S C 0.973 175.629 174.600 0.092 0.000 1.336 82 S CA 0.207 58.480 58.200 0.122 0.000 0.993 82 S CB 1.047 64.312 63.200 0.108 0.000 0.923 82 S HN 1.931 nan 8.310 nan 0.000 0.567 83 A N 1.377 124.247 122.820 0.084 0.000 2.561 83 A HA 0.514 4.845 4.320 0.018 0.000 0.234 83 A C 1.520 179.148 177.584 0.073 0.000 1.055 83 A CA 0.357 52.447 52.037 0.089 0.000 0.756 83 A CB -1.499 17.572 19.000 0.117 0.000 0.986 83 A HN 2.499 nan 8.150 nan 0.000 0.505 84 G N 2.277 111.122 108.800 0.075 0.000 2.557 84 G HA2 -0.270 3.701 3.960 0.018 0.000 0.292 84 G HA3 -0.270 3.701 3.960 0.018 0.000 0.292 84 G C -0.716 174.193 174.900 0.015 0.000 1.162 84 G CA 0.372 45.494 45.100 0.036 0.000 0.964 84 G HN 0.838 nan 8.290 nan 0.000 0.541 85 P HA 0.011 nan 4.420 nan 0.000 0.222 85 P C 1.896 179.096 177.300 -0.168 0.000 1.147 85 P CA 2.440 65.449 63.100 -0.152 0.000 0.790 85 P CB -0.640 30.944 31.700 -0.194 0.000 0.780 86 G N 0.525 109.304 108.800 -0.035 0.000 2.404 86 G HA2 -0.160 3.811 3.960 0.018 0.000 0.215 86 G HA3 -0.160 3.811 3.960 0.018 0.000 0.215 86 G C 1.858 176.820 174.900 0.103 0.000 1.174 86 G CA 0.863 45.983 45.100 0.033 0.000 0.780 86 G HN 0.361 nan 8.290 nan 0.000 0.537 87 G N 0.558 109.439 108.800 0.135 0.000 2.408 87 G HA2 -0.127 3.844 3.960 0.018 0.000 0.217 87 G HA3 -0.127 3.844 3.960 0.018 0.000 0.217 87 G C 1.991 177.069 174.900 0.296 0.000 1.150 87 G CA 2.085 47.324 45.100 0.231 0.000 0.776 87 G HN 0.551 nan 8.290 nan 0.000 0.542 88 T N -2.135 112.527 114.554 0.180 0.000 2.915 88 T HA -0.086 4.275 4.350 0.018 0.000 0.269 88 T C 1.910 176.732 174.700 0.203 0.000 1.071 88 T CA 1.349 63.520 62.100 0.118 0.000 1.132 88 T CB -0.653 68.223 68.868 0.015 0.000 0.878 88 T HN 0.530 nan 8.240 nan 0.000 0.479 89 H N 0.722 119.852 119.070 0.100 0.000 2.518 89 H HA 0.121 4.688 4.556 0.018 0.000 0.292 89 H C 1.837 177.263 175.328 0.164 0.000 1.068 89 H CA 0.665 56.792 56.048 0.131 0.000 1.275 89 H CB -0.201 29.575 29.762 0.024 0.000 1.375 89 H HN 0.321 nan 8.280 nan 0.000 0.563 90 L N -0.134 121.244 121.223 0.260 0.000 2.376 90 L HA -0.168 4.183 4.340 0.018 0.000 0.219 90 L C 2.134 179.099 176.870 0.159 0.000 1.133 90 L CA -0.032 54.915 54.840 0.178 0.000 0.816 90 L CB -0.185 41.965 42.059 0.152 0.000 0.933 90 L HN 0.361 nan 8.230 nan 0.000 0.449 91 M N 0.083 119.802 119.600 0.199 0.000 2.073 91 M HA -0.239 4.252 4.480 0.018 0.000 0.258 91 M C 1.943 178.388 176.300 0.242 0.000 1.070 91 M CA 1.837 57.269 55.300 0.220 0.000 1.103 91 M CB -1.385 31.373 32.600 0.263 0.000 1.321 91 M HN 0.263 nan 8.290 nan 0.000 0.405 92 N N 0.155 118.996 118.700 0.234 0.000 2.205 92 N HA -0.091 4.660 4.740 0.018 0.000 0.186 92 N C 1.744 177.363 175.510 0.183 0.000 1.015 92 N CA 1.591 54.820 53.050 0.298 0.000 0.862 92 N CB -0.639 38.003 38.487 0.259 0.000 0.986 92 N HN 0.519 nan 8.380 nan 0.000 0.429 93 G N 0.157 109.011 108.800 0.090 0.000 2.408 93 G HA2 -0.077 3.894 3.960 0.018 0.000 0.215 93 G HA3 -0.077 3.894 3.960 0.018 0.000 0.215 93 G C 1.440 176.316 174.900 -0.040 0.000 1.156 93 G CA 0.210 45.324 45.100 0.023 0.000 0.793 93 G HN 0.197 nan 8.290 nan 0.000 0.535 94 L N -0.956 120.228 121.223 -0.066 0.000 2.056 94 L HA -0.032 4.319 4.340 0.018 0.000 0.207 94 L C 2.642 179.302 176.870 -0.350 0.000 1.078 94 L CA 0.876 55.607 54.840 -0.180 0.000 0.749 94 L CB -0.563 41.389 42.059 -0.178 0.000 0.901 94 L HN 0.135 nan 8.230 nan 0.000 0.433 95 Y N 0.387 120.455 120.300 -0.387 0.000 2.224 95 Y HA -0.300 4.261 4.550 0.019 0.000 0.289 95 Y C 2.433 177.904 175.900 -0.716 0.000 1.146 95 Y CA 1.769 59.407 58.100 -0.769 0.000 1.182 95 Y CB -0.465 37.062 38.460 -1.554 0.000 0.983 95 Y HN 0.268 nan 8.280 nan 0.000 0.524 96 D N -0.281 119.935 120.400 -0.306 0.000 2.104 96 D HA -0.222 4.429 4.640 0.018 0.000 0.194 96 D C 2.187 178.465 176.300 -0.037 0.000 0.994 96 D CA 1.579 55.575 54.000 -0.005 0.000 0.830 96 D CB -0.232 40.635 40.800 0.113 0.000 0.959 96 D HN 0.257 nan 8.370 nan 0.000 0.452 97 A N 0.119 122.884 122.820 -0.091 0.000 1.929 97 A HA -0.089 4.242 4.320 0.018 0.000 0.216 97 A C 2.262 179.760 177.584 -0.143 0.000 1.176 97 A CA 1.431 53.415 52.037 -0.089 0.000 0.628 97 A CB -0.624 18.317 19.000 -0.100 0.000 0.816 97 A HN 0.244 nan 8.150 nan 0.000 0.444 98 R N -0.163 120.206 120.500 -0.218 0.000 2.080 98 R HA -0.170 4.181 4.340 0.018 0.000 0.236 98 R C 1.781 177.906 176.300 -0.292 0.000 1.137 98 R CA 1.875 57.809 56.100 -0.276 0.000 0.943 98 R CB -0.223 29.898 30.300 -0.297 0.000 0.846 98 R HN 0.472 nan 8.270 nan 0.000 0.431 99 E N 0.220 120.341 120.200 -0.131 0.000 2.216 99 E HA -0.112 4.249 4.350 0.018 0.000 0.192 99 E C 1.051 177.741 176.600 0.150 0.000 0.988 99 E CA 0.809 57.221 56.400 0.020 0.000 0.834 99 E CB -0.012 29.765 29.700 0.128 0.000 0.772 99 E HN 0.414 nan 8.360 nan 0.000 0.479 100 D N -0.187 120.279 120.400 0.110 0.000 2.340 100 D HA 0.006 4.657 4.640 0.018 0.000 0.220 100 D C -0.495 175.942 176.300 0.228 0.000 1.039 100 D CA 0.144 54.248 54.000 0.174 0.000 0.866 100 D CB -0.141 40.728 40.800 0.115 0.000 0.913 100 D HN 0.173 nan 8.370 nan 0.000 0.523 101 H N -1.535 117.549 119.070 0.023 0.000 2.827 101 H HA -0.125 4.440 4.556 0.016 0.000 0.330 101 H C -0.466 174.875 175.328 0.022 0.000 1.236 101 H CA 0.452 56.514 56.048 0.024 0.000 1.165 101 H CB -1.921 27.863 29.762 0.037 0.000 1.532 101 H HN 0.020 nan 8.280 nan 0.000 0.434 102 V N -2.058 117.879 119.914 0.037 0.000 2.769 102 V HA 0.800 4.931 4.120 0.018 0.000 0.312 102 V C -2.452 173.608 176.094 -0.055 0.000 1.061 102 V CA -2.554 59.757 62.300 0.018 0.000 0.931 102 V CB 2.879 34.719 31.823 0.028 0.000 1.010 102 V HN 0.034 nan 8.190 nan 0.000 0.433 103 P HA 0.422 nan 4.420 nan 0.000 0.276 103 P C -0.849 176.314 177.300 -0.227 0.000 1.243 103 P CA -0.044 62.921 63.100 -0.225 0.000 0.768 103 P CB 1.402 32.829 31.700 -0.456 0.000 0.856 104 V N 4.703 124.491 119.914 -0.209 0.000 2.733 104 V HA 0.266 4.397 4.120 0.018 0.000 0.306 104 V C -0.351 175.638 176.094 -0.176 0.000 1.084 104 V CA -0.799 61.401 62.300 -0.168 0.000 0.905 104 V CB 2.331 34.087 31.823 -0.112 0.000 1.010 104 V HN 0.369 nan 8.190 nan 0.000 0.424 105 L N 4.507 125.630 121.223 -0.165 0.000 2.295 105 L HA 0.929 5.280 4.340 0.018 0.000 0.285 105 L C 0.154 176.971 176.870 -0.089 0.000 1.035 105 L CA 0.054 54.807 54.840 -0.145 0.000 0.806 105 L CB 1.251 43.209 42.059 -0.168 0.000 1.214 105 L HN 0.819 nan 8.230 nan 0.000 0.426 106 A N 6.372 129.134 122.820 -0.096 0.000 2.331 106 A HA 0.759 5.090 4.320 0.018 0.000 0.320 106 A C -1.177 176.350 177.584 -0.094 0.000 1.138 106 A CA -0.617 51.374 52.037 -0.076 0.000 0.790 106 A CB 0.708 19.638 19.000 -0.117 0.000 1.206 106 A HN 0.724 nan 8.150 nan 0.000 0.470 107 L N 3.436 124.647 121.223 -0.019 0.000 2.317 107 L HA 0.565 4.916 4.340 0.018 0.000 0.281 107 L C -0.775 176.071 176.870 -0.039 0.000 1.024 107 L CA -0.722 54.084 54.840 -0.057 0.000 0.810 107 L CB 1.404 43.426 42.059 -0.062 0.000 1.240 107 L HN 0.470 nan 8.230 nan 0.000 0.427 108 I N 1.675 122.173 120.570 -0.119 0.000 2.474 108 I HA 0.427 4.608 4.170 0.018 0.000 0.294 108 I C 0.729 176.807 176.117 -0.064 0.000 1.005 108 I CA -0.336 60.909 61.300 -0.091 0.000 1.113 108 I CB 1.478 39.352 38.000 -0.209 0.000 1.289 108 I HN 0.605 nan 8.210 nan 0.000 0.436 109 G N 3.823 112.613 108.800 -0.016 0.000 2.606 109 G HA2 0.396 4.367 3.960 0.018 0.000 0.252 109 G HA3 0.396 4.367 3.960 0.018 0.000 0.252 109 G C -0.598 174.306 174.900 0.007 0.000 1.206 109 G CA 0.050 45.132 45.100 -0.030 0.000 0.861 109 G HN 0.665 nan 8.290 nan 0.000 0.561 110 Q N -0.749 119.059 119.800 0.013 0.000 2.426 110 Q HA 0.452 4.803 4.340 0.018 0.000 0.278 110 Q C -1.359 174.712 176.000 0.119 0.000 1.007 110 Q CA -0.775 55.072 55.803 0.074 0.000 0.850 110 Q CB 1.137 29.894 28.738 0.032 0.000 1.427 110 Q HN 0.462 nan 8.270 nan 0.000 0.391 111 F N 1.296 121.239 119.950 -0.012 0.000 2.539 111 F HA 0.463 5.001 4.527 0.018 0.000 0.340 111 F C 1.384 177.183 175.800 -0.002 0.000 1.185 111 F CA 1.233 59.233 58.000 -0.001 0.000 1.333 111 F CB 0.725 39.729 39.000 0.007 0.000 1.152 111 F HN 0.712 nan 8.300 nan 0.000 0.602 112 G N 1.386 110.155 108.800 -0.051 0.000 2.554 112 G HA2 0.197 4.168 3.960 0.018 0.000 0.238 112 G HA3 0.197 4.168 3.960 0.018 0.000 0.238 112 G C 0.896 175.836 174.900 0.067 0.000 1.259 112 G CA 0.035 45.126 45.100 -0.016 0.000 0.843 112 G HN 0.848 nan 8.290 nan 0.000 0.582 113 T N -1.152 113.427 114.554 0.041 0.000 2.720 113 T HA -0.255 4.106 4.350 0.018 0.000 0.268 113 T C 2.430 177.163 174.700 0.056 0.000 1.037 113 T CA 2.472 64.600 62.100 0.047 0.000 1.144 113 T CB -0.847 68.037 68.868 0.027 0.000 0.864 113 T HN 0.727 nan 8.240 nan 0.000 0.444 114 T N 0.590 115.174 114.554 0.050 0.000 2.643 114 T HA 0.264 4.625 4.350 0.018 0.000 0.256 114 T C 1.673 176.423 174.700 0.084 0.000 1.061 114 T CA 0.563 62.695 62.100 0.053 0.000 1.163 114 T CB -1.390 67.501 68.868 0.038 0.000 0.865 114 T HN 0.620 nan 8.240 nan 0.000 0.407 124 M N -0.362 119.199 119.600 -0.065 0.000 2.342 124 M HA 0.630 5.121 4.480 0.018 0.000 0.332 124 M C 0.133 176.427 176.300 -0.009 0.000 1.166 124 M CA -0.805 54.475 55.300 -0.034 0.000 1.086 124 M CB 1.168 33.749 32.600 -0.032 0.000 1.541 124 M HN -0.010 nan 8.290 nan 0.000 0.462 125 N N 1.587 120.283 118.700 -0.006 0.000 2.406 125 N HA 0.132 4.883 4.740 0.018 0.000 0.251 125 N C -0.181 175.340 175.510 0.019 0.000 1.069 125 N CA 0.121 53.174 53.050 0.005 0.000 0.947 125 N CB 0.613 39.098 38.487 -0.003 0.000 1.111 125 N HN 0.850 nan 8.380 nan 0.000 0.497 126 E N 2.071 122.301 120.200 0.050 0.000 2.250 126 E HA -0.085 4.276 4.350 0.018 0.000 0.192 126 E C 1.097 177.788 176.600 0.150 0.000 0.986 126 E CA 0.021 56.487 56.400 0.110 0.000 0.849 126 E CB 0.106 29.902 29.700 0.161 0.000 0.797 126 E HN 0.637 nan 8.360 nan 0.000 0.482 127 N N 1.379 120.136 118.700 0.095 0.000 2.061 127 N HA -0.130 4.621 4.740 0.018 0.000 0.193 127 N C -0.970 174.579 175.510 0.064 0.000 1.030 127 N CA 1.326 54.428 53.050 0.087 0.000 0.856 127 N CB -0.503 37.994 38.487 0.016 0.000 1.023 127 N HN 0.071 nan 8.380 nan 0.000 0.424 128 P HA -0.045 nan 4.420 nan 0.000 0.220 128 P C 1.517 178.768 177.300 -0.082 0.000 1.148 128 P CA 0.803 63.887 63.100 -0.028 0.000 0.803 128 P CB -0.095 31.586 31.700 -0.032 0.000 0.782 129 I N -2.253 118.227 120.570 -0.151 0.000 2.264 129 I HA -0.249 3.932 4.170 0.018 0.000 0.248 129 I C 1.453 177.223 176.117 -0.578 0.000 1.111 129 I CA 1.740 62.790 61.300 -0.417 0.000 1.382 129 I CB -0.636 36.980 38.000 -0.639 0.000 1.060 129 I HN -0.002 nan 8.210 nan 0.000 0.418 130 Y N -0.050 120.225 120.300 -0.043 0.000 2.458 130 Y HA 0.376 4.936 4.550 0.018 0.000 0.256 130 Y C 2.217 178.060 175.900 -0.094 0.000 1.159 130 Y CA 0.194 58.248 58.100 -0.078 0.000 1.261 130 Y CB -0.343 38.063 38.460 -0.090 0.000 1.119 130 Y HN 0.001 nan 8.280 nan 0.000 0.524 131 A N 0.286 123.104 122.820 -0.003 0.000 1.933 131 A HA -0.249 4.082 4.320 0.018 0.000 0.218 131 A C 1.803 179.367 177.584 -0.033 0.000 1.175 131 A CA 2.317 54.341 52.037 -0.021 0.000 0.628 131 A CB -0.557 18.428 19.000 -0.025 0.000 0.814 131 A HN 0.456 nan 8.150 nan 0.000 0.444 132 D N -1.231 119.155 120.400 -0.023 0.000 2.120 132 D HA -0.088 4.563 4.640 0.018 0.000 0.202 132 D C 1.726 177.986 176.300 -0.067 0.000 0.972 132 D CA 1.280 55.281 54.000 0.001 0.000 0.837 132 D CB -0.042 40.808 40.800 0.083 0.000 0.989 132 D HN 0.089 nan 8.370 nan 0.000 0.469 133 V N -0.177 119.609 119.914 -0.214 0.000 2.667 133 V HA 0.232 4.363 4.120 0.018 0.000 0.252 133 V C 0.741 176.651 176.094 -0.307 0.000 1.065 133 V CA 1.010 62.999 62.300 -0.519 0.000 1.083 133 V CB -0.380 30.821 31.823 -1.037 0.000 0.692 133 V HN 0.319 nan 8.190 nan 0.000 0.468 134 A N -0.392 122.321 122.820 -0.179 0.000 2.306 134 A HA 0.412 4.743 4.320 0.018 0.000 0.314 134 A C 0.609 178.108 177.584 -0.140 0.000 1.164 134 A CA -0.234 51.720 52.037 -0.138 0.000 0.822 134 A CB 0.489 19.444 19.000 -0.076 0.000 1.130 134 A HN 0.391 nan 8.150 nan 0.000 0.496 135 D N -0.528 119.775 120.400 -0.161 0.000 2.348 135 D HA 0.076 4.727 4.640 0.018 0.000 0.211 135 D C -0.935 175.280 176.300 -0.141 0.000 0.998 135 D CA 1.504 55.351 54.000 -0.255 0.000 0.873 135 D CB 0.255 40.791 40.800 -0.440 0.000 0.925 135 D HN 0.528 nan 8.370 nan 0.000 0.524 136 Y N 0.710 120.891 120.300 -0.197 0.000 2.401 136 Y HA 0.330 4.894 4.550 0.022 0.000 0.330 136 Y C -1.580 174.249 175.900 -0.119 0.000 1.071 136 Y CA -1.099 56.915 58.100 -0.143 0.000 1.049 136 Y CB 1.307 39.691 38.460 -0.127 0.000 1.239 136 Y HN -0.322 nan 8.280 nan 0.000 0.437 137 N N 5.196 123.624 118.700 -0.454 0.000 2.685 137 N HA 0.424 5.175 4.740 0.018 0.000 0.252 137 N C -2.267 173.023 175.510 -0.366 0.000 1.261 137 N CA -0.330 52.545 53.050 -0.292 0.000 0.768 137 N CB 1.123 39.530 38.487 -0.132 0.000 1.304 137 N HN 0.556 nan 8.380 nan 0.000 0.536 138 V N 0.086 119.756 119.914 -0.407 0.000 2.735 138 V HA 0.728 4.859 4.120 0.018 0.000 0.310 138 V C -0.140 175.852 176.094 -0.170 0.000 1.061 138 V CA -0.512 61.600 62.300 -0.313 0.000 0.913 138 V CB 1.667 33.236 31.823 -0.424 0.000 1.005 138 V HN 0.336 nan 8.190 nan 0.000 0.428 139 T N 4.628 119.112 114.554 -0.116 0.000 2.749 139 T HA 0.645 5.006 4.350 0.018 0.000 0.295 139 T C 0.463 175.126 174.700 -0.062 0.000 0.936 139 T CA 0.489 62.543 62.100 -0.076 0.000 1.060 139 T CB 0.879 69.719 68.868 -0.047 0.000 0.904 139 T HN 1.425 nan 8.240 nan 0.000 0.500 140 A N 2.948 125.734 122.820 -0.058 0.000 2.488 140 A HA 0.343 4.674 4.320 0.018 0.000 0.249 140 A C 1.412 178.980 177.584 -0.027 0.000 1.083 140 A CA -0.485 51.528 52.037 -0.041 0.000 0.768 140 A CB 0.016 18.986 19.000 -0.050 0.000 1.017 140 A HN 0.929 nan 8.150 nan 0.000 0.496 141 V N 0.161 120.068 119.914 -0.011 0.000 3.661 141 V HA 0.300 4.431 4.120 0.018 0.000 0.271 141 V C 0.476 176.572 176.094 0.004 0.000 1.315 141 V CA 0.588 62.887 62.300 -0.002 0.000 1.072 141 V CB -0.814 31.011 31.823 0.004 0.000 0.830 141 V HN 0.833 nan 8.190 nan 0.000 0.443 142 N N -0.324 118.379 118.700 0.005 0.000 2.406 142 N HA 0.501 5.252 4.740 0.018 0.000 0.283 142 N C 0.685 176.199 175.510 0.007 0.000 1.074 142 N CA 0.418 53.476 53.050 0.013 0.000 0.916 142 N CB 2.435 40.939 38.487 0.028 0.000 1.639 142 N HN 0.078 nan 8.380 nan 0.000 0.485 143 A N 3.002 125.824 122.820 0.003 0.000 1.902 143 A HA -0.027 4.304 4.320 0.018 0.000 0.217 143 A C 2.058 179.645 177.584 0.005 0.000 1.181 143 A CA 2.051 54.083 52.037 -0.008 0.000 0.623 143 A CB -0.713 18.284 19.000 -0.005 0.000 0.818 143 A HN 0.766 nan 8.150 nan 0.000 0.443 144 A N -0.330 122.506 122.820 0.027 0.000 1.940 144 A HA -0.107 4.224 4.320 0.018 0.000 0.219 144 A C 2.279 179.908 177.584 0.075 0.000 1.176 144 A CA 2.420 54.487 52.037 0.050 0.000 0.631 144 A CB -1.136 17.896 19.000 0.053 0.000 0.814 144 A HN 0.783 nan 8.150 nan 0.000 0.446 145 T N -2.942 111.659 114.554 0.078 0.000 3.081 145 T HA 0.136 4.497 4.350 0.018 0.000 0.250 145 T C 1.545 176.306 174.700 0.102 0.000 1.100 145 T CA 0.617 62.797 62.100 0.133 0.000 1.038 145 T CB -0.173 68.792 68.868 0.161 0.000 0.962 145 T HN 0.143 nan 8.240 nan 0.000 0.516 146 L N 2.876 124.116 121.223 0.029 0.000 2.010 146 L HA -0.003 4.348 4.340 0.018 0.000 0.219 146 L C -0.915 175.932 176.870 -0.038 0.000 1.077 146 L CA 2.136 56.961 54.840 -0.025 0.000 0.773 146 L CB -1.439 40.578 42.059 -0.071 0.000 0.892 146 L HN 0.138 nan 8.230 nan 0.000 0.436 147 P HA -0.190 nan 4.420 nan 0.000 0.217 147 P C 1.516 178.862 177.300 0.076 0.000 1.150 147 P CA 1.698 64.743 63.100 -0.091 0.000 0.832 147 P CB -0.307 31.255 31.700 -0.229 0.000 0.787 148 H N -0.402 118.710 119.070 0.070 0.000 2.357 148 H HA -0.063 4.503 4.556 0.017 0.000 0.301 148 H C 1.607 176.989 175.328 0.089 0.000 1.082 148 H CA 1.070 57.188 56.048 0.117 0.000 1.342 148 H CB -0.202 29.634 29.762 0.124 0.000 1.389 148 H HN -0.136 nan 8.280 nan 0.000 0.511 149 V N 1.895 121.727 119.914 -0.136 0.000 2.332 149 V HA -0.283 3.848 4.120 0.018 0.000 0.248 149 V C 2.790 178.836 176.094 -0.081 0.000 1.055 149 V CA 1.465 63.689 62.300 -0.127 0.000 1.038 149 V CB -0.507 31.301 31.823 -0.025 0.000 0.651 149 V HN 0.427 nan 8.190 nan 0.000 0.450 150 I N 0.480 121.011 120.570 -0.064 0.000 2.226 150 I HA -0.236 3.945 4.170 0.018 0.000 0.245 150 I C 2.357 178.423 176.117 -0.085 0.000 1.100 150 I CA 2.220 63.473 61.300 -0.078 0.000 1.374 150 I CB -1.286 36.662 38.000 -0.087 0.000 1.057 150 I HN 0.448 nan 8.210 nan 0.000 0.413 151 D N 0.801 121.207 120.400 0.011 0.000 2.097 151 D HA -0.260 4.391 4.640 0.018 0.000 0.195 151 D C 2.119 178.412 176.300 -0.011 0.000 0.989 151 D CA 1.348 55.436 54.000 0.147 0.000 0.827 151 D CB 0.146 41.157 40.800 0.352 0.000 0.966 151 D HN 0.186 nan 8.370 nan 0.000 0.456 152 E N -0.050 120.062 120.200 -0.147 0.000 2.110 152 E HA -0.102 4.259 4.350 0.018 0.000 0.193 152 E C 1.850 178.112 176.600 -0.563 0.000 0.988 152 E CA 1.369 57.589 56.400 -0.301 0.000 0.804 152 E CB -0.541 28.936 29.700 -0.373 0.000 0.745 152 E HN 0.323 nan 8.360 nan 0.000 0.458 153 A N 0.475 122.973 122.820 -0.536 0.000 1.883 153 A HA -0.169 4.162 4.320 0.018 0.000 0.217 153 A C 2.336 179.661 177.584 -0.431 0.000 1.186 153 A CA 1.660 53.370 52.037 -0.544 0.000 0.624 153 A CB -0.755 18.165 19.000 -0.134 0.000 0.822 153 A HN 0.358 nan 8.150 nan 0.000 0.444 154 I N -0.001 120.309 120.570 -0.433 0.000 2.226 154 I HA -0.302 3.879 4.170 0.018 0.000 0.245 154 I C 2.739 178.557 176.117 -0.499 0.000 1.100 154 I CA 1.835 62.781 61.300 -0.589 0.000 1.374 154 I CB -0.327 37.084 38.000 -0.981 0.000 1.057 154 I HN 0.499 nan 8.210 nan 0.000 0.413 155 R N 0.747 121.025 120.500 -0.371 0.000 2.115 155 R HA -0.047 4.304 4.340 0.018 0.000 0.226 155 R C 2.198 178.451 176.300 -0.078 0.000 1.100 155 R CA 0.586 56.613 56.100 -0.122 0.000 0.980 155 R CB -0.384 29.954 30.300 0.062 0.000 0.875 155 R HN 0.195 nan 8.270 nan 0.000 0.445 156 R N 1.300 121.682 120.500 -0.196 0.000 2.073 156 R HA -0.017 4.334 4.340 0.018 0.000 0.234 156 R C 2.438 178.751 176.300 0.021 0.000 1.134 156 R CA 1.600 57.655 56.100 -0.074 0.000 0.952 156 R CB -0.919 29.230 30.300 -0.251 0.000 0.850 156 R HN 0.395 nan 8.270 nan 0.000 0.433 157 A N 0.688 123.430 122.820 -0.130 0.000 1.873 157 A HA -0.230 4.101 4.320 0.018 0.000 0.218 157 A C 2.089 179.608 177.584 -0.107 0.000 1.193 157 A CA 1.598 53.540 52.037 -0.158 0.000 0.629 157 A CB -0.884 17.927 19.000 -0.315 0.000 0.826 157 A HN 0.306 nan 8.150 nan 0.000 0.447 158 Y N -0.320 119.916 120.300 -0.107 0.000 2.200 158 Y HA -0.052 4.515 4.550 0.028 0.000 0.290 158 Y C 2.972 178.857 175.900 -0.024 0.000 1.137 158 Y CA 0.813 58.877 58.100 -0.060 0.000 1.163 158 Y CB -0.748 37.668 38.460 -0.073 0.000 0.988 158 Y HN 0.336 nan 8.280 nan 0.000 0.518 159 A N -0.565 122.326 122.820 0.119 0.000 1.883 159 A HA -0.237 4.094 4.320 0.018 0.000 0.217 159 A C 1.523 179.049 177.584 -0.097 0.000 1.186 159 A CA 2.212 54.245 52.037 -0.007 0.000 0.624 159 A CB -0.951 18.012 19.000 -0.062 0.000 0.822 159 A HN 0.597 nan 8.150 nan 0.000 0.444 160 H N -1.011 118.076 119.070 0.027 0.000 2.539 160 H HA 0.174 4.744 4.556 0.022 0.000 0.269 160 H C -0.183 175.167 175.328 0.036 0.000 0.980 160 H CA 0.403 56.468 56.048 0.028 0.000 1.152 160 H CB 0.297 30.059 29.762 -0.000 0.000 1.407 160 H HN 0.354 nan 8.280 nan 0.000 0.564 161 Q N 0.274 120.149 119.800 0.126 0.000 2.447 161 Q HA -0.155 4.196 4.340 0.018 0.000 0.348 161 Q C 0.359 176.366 176.000 0.010 0.000 1.421 161 Q CA 1.148 57.004 55.803 0.088 0.000 0.978 161 Q CB -1.551 27.282 28.738 0.159 0.000 1.191 161 Q HN 0.774 nan 8.270 nan 0.000 0.371 162 G N -2.048 106.728 108.800 -0.040 0.000 2.664 162 G HA2 0.529 4.500 3.960 0.018 0.000 0.303 162 G HA3 0.529 4.500 3.960 0.018 0.000 0.303 162 G C -1.131 173.688 174.900 -0.134 0.000 1.243 162 G CA -0.233 44.798 45.100 -0.116 0.000 0.826 162 G HN 0.111 nan 8.290 nan 0.000 0.498 163 V N 0.966 120.787 119.914 -0.155 0.000 2.439 163 V HA 0.666 4.797 4.120 0.018 0.000 0.282 163 V C 0.481 176.504 176.094 -0.117 0.000 1.039 163 V CA -0.015 62.193 62.300 -0.154 0.000 0.913 163 V CB 0.929 32.639 31.823 -0.187 0.000 0.983 163 V HN 1.194 nan 8.190 nan 0.000 0.460 164 A N 4.913 127.670 122.820 -0.105 0.000 2.331 164 A HA 0.859 5.191 4.320 0.018 0.000 0.320 164 A C -0.921 176.631 177.584 -0.053 0.000 1.138 164 A CA -0.519 51.502 52.037 -0.026 0.000 0.790 164 A CB 1.576 20.547 19.000 -0.048 0.000 1.206 164 A HN 0.640 nan 8.150 nan 0.000 0.470 165 V N 2.668 122.555 119.914 -0.045 0.000 2.540 165 V HA 0.553 4.684 4.120 0.018 0.000 0.302 165 V C -0.596 175.415 176.094 -0.138 0.000 1.035 165 V CA -0.510 61.696 62.300 -0.158 0.000 0.873 165 V CB 1.692 33.350 31.823 -0.275 0.000 0.992 165 V HN 0.675 nan 8.190 nan 0.000 0.428 166 V N 4.451 124.275 119.914 -0.151 0.000 2.531 166 V HA 0.474 4.605 4.120 0.018 0.000 0.301 166 V C -0.573 175.424 176.094 -0.163 0.000 1.034 166 V CA -0.749 61.475 62.300 -0.126 0.000 0.865 166 V CB 1.898 33.678 31.823 -0.072 0.000 0.995 166 V HN 0.942 nan 8.190 nan 0.000 0.424 167 Q N 4.159 123.871 119.800 -0.147 0.000 2.257 167 Q HA 0.665 5.016 4.340 0.018 0.000 0.255 167 Q C -0.797 175.146 176.000 -0.096 0.000 0.920 167 Q CA 0.013 55.743 55.803 -0.122 0.000 0.927 167 Q CB 2.115 30.804 28.738 -0.082 0.000 1.229 167 Q HN 0.675 nan 8.270 nan 0.000 0.433 168 I N 4.146 124.656 120.570 -0.100 0.000 2.420 168 I HA 0.326 4.507 4.170 0.018 0.000 0.282 168 I C -2.329 173.729 176.117 -0.099 0.000 1.019 168 I CA -2.509 58.724 61.300 -0.111 0.000 1.130 168 I CB 1.649 39.555 38.000 -0.156 0.000 1.262 168 I HN 0.321 nan 8.210 nan 0.000 0.454 169 P HA -0.054 nan 4.420 nan 0.000 0.264 169 P C 0.922 178.157 177.300 -0.108 0.000 1.193 169 P CA 0.198 63.267 63.100 -0.052 0.000 0.763 169 P CB 1.088 32.776 31.700 -0.020 0.000 0.810 170 V N 3.504 123.336 119.914 -0.137 0.000 2.720 170 V HA -0.209 3.922 4.120 0.018 0.000 0.256 170 V C 1.576 177.548 176.094 -0.204 0.000 1.082 170 V CA 2.411 64.569 62.300 -0.236 0.000 1.101 170 V CB -0.879 30.796 31.823 -0.246 0.000 0.693 170 V HN 0.617 nan 8.190 nan 0.000 0.479 171 D N -0.435 119.929 120.400 -0.060 0.000 2.178 171 D HA -0.204 4.447 4.640 0.018 0.000 0.202 171 D C 2.068 178.380 176.300 0.019 0.000 0.974 171 D CA 1.297 55.334 54.000 0.062 0.000 0.841 171 D CB -0.587 40.248 40.800 0.060 0.000 0.953 171 D HN 0.483 nan 8.370 nan 0.000 0.478 172 L N 0.464 121.655 121.223 -0.054 0.000 2.012 172 L HA -0.116 4.235 4.340 0.018 0.000 0.210 172 L C -0.313 176.501 176.870 -0.092 0.000 1.073 172 L CA 1.580 56.385 54.840 -0.058 0.000 0.748 172 L CB -1.964 40.052 42.059 -0.071 0.000 0.891 172 L HN 0.116 nan 8.230 nan 0.000 0.431 173 P HA -0.153 nan 4.420 nan 0.000 0.228 173 P C 0.989 178.183 177.300 -0.178 0.000 1.151 173 P CA 1.076 64.020 63.100 -0.260 0.000 0.770 173 P CB -0.056 31.390 31.700 -0.425 0.000 0.786 174 W N -0.133 121.116 121.300 -0.085 0.000 3.278 174 W HA 0.260 4.931 4.660 0.020 0.000 0.308 174 W C 0.314 176.799 176.519 -0.057 0.000 1.253 174 W CA 0.025 57.327 57.345 -0.073 0.000 1.759 174 W CB -0.492 28.924 29.460 -0.073 0.000 1.093 174 W HN 0.111 nan 8.180 nan 0.000 0.648 175 Q N 0.977 120.853 119.800 0.127 0.000 2.243 175 Q HA 0.160 4.511 4.340 0.018 0.000 0.252 175 Q C 0.413 176.442 176.000 0.048 0.000 0.909 175 Q CA -0.311 55.536 55.803 0.074 0.000 0.922 175 Q CB 1.432 30.197 28.738 0.045 0.000 1.215 175 Q HN -0.161 nan 8.270 nan 0.000 0.427 176 Q N 2.659 122.484 119.800 0.043 0.000 2.332 176 Q HA 0.311 4.662 4.340 0.018 0.000 0.263 176 Q C -0.210 175.810 176.000 0.033 0.000 0.979 176 Q CA 0.287 56.111 55.803 0.035 0.000 0.885 176 Q CB 0.671 29.427 28.738 0.031 0.000 1.218 176 Q HN 0.587 nan 8.270 nan 0.000 0.405 177 I N -1.111 119.482 120.570 0.039 0.000 3.074 177 I HA 0.632 4.813 4.170 0.018 0.000 0.310 177 I C -2.702 173.461 176.117 0.077 0.000 1.153 177 I CA -3.079 58.253 61.300 0.053 0.000 0.993 177 I CB 2.504 40.535 38.000 0.051 0.000 1.237 177 I HN 0.253 nan 8.210 nan 0.000 0.443 178 P HA 0.072 nan 4.420 nan 0.000 0.268 178 P C 0.144 177.526 177.300 0.137 0.000 1.204 178 P CA 0.043 63.191 63.100 0.081 0.000 0.768 178 P CB 1.375 33.109 31.700 0.057 0.000 0.842 179 A N 4.177 127.056 122.820 0.099 0.000 1.935 179 A HA -0.108 4.223 4.320 0.018 0.000 0.214 179 A C 1.772 179.231 177.584 -0.207 0.000 1.178 179 A CA 0.833 52.911 52.037 0.069 0.000 0.640 179 A CB -0.861 18.173 19.000 0.056 0.000 0.825 179 A HN 0.606 nan 8.150 nan 0.000 0.447 180 E N 0.428 120.563 120.200 -0.108 0.000 2.472 180 E HA -0.170 4.191 4.350 0.018 0.000 0.200 180 E C 0.057 176.609 176.600 -0.080 0.000 1.046 180 E CA 1.316 57.652 56.400 -0.106 0.000 0.871 180 E CB -0.290 29.387 29.700 -0.039 0.000 0.806 180 E HN 0.521 nan 8.360 nan 0.000 0.533 181 D N 0.433 120.798 120.400 -0.059 0.000 2.431 181 D HA 0.004 4.655 4.640 0.018 0.000 0.235 181 D C 0.803 177.129 176.300 0.044 0.000 0.980 181 D CA 0.224 54.231 54.000 0.011 0.000 0.912 181 D CB -0.502 40.327 40.800 0.048 0.000 1.056 181 D HN 0.385 nan 8.370 nan 0.000 0.494 182 W N 1.146 122.417 121.300 -0.047 0.000 2.181 182 W HA 0.377 5.046 4.660 0.015 0.000 0.335 182 W C -1.017 175.424 176.519 -0.130 0.000 1.310 182 W CA -0.334 56.974 57.345 -0.063 0.000 1.226 182 W CB -0.095 29.311 29.460 -0.091 0.000 1.155 182 W HN -0.141 nan 8.180 nan 0.000 0.565 183 Y N 1.229 121.664 120.300 0.224 0.000 2.605 183 Y HA 0.547 5.108 4.550 0.018 0.000 0.343 183 Y C -0.084 176.151 175.900 0.559 0.000 1.036 183 Y CA -1.096 57.085 58.100 0.135 0.000 1.065 183 Y CB 2.044 40.424 38.460 -0.134 0.000 1.288 183 Y HN 0.602 nan 8.280 nan 0.000 0.481 184 A N 0.803 124.073 122.820 0.749 0.000 2.249 184 A HA 0.467 4.798 4.320 0.018 0.000 0.314 184 A C -0.079 177.671 177.584 0.277 0.000 1.290 184 A CA -0.403 51.953 52.037 0.532 0.000 0.893 184 A CB 0.184 19.468 19.000 0.474 0.000 1.165 184 A HN 0.702 nan 8.150 nan 0.000 0.530 185 S N 1.965 117.813 115.700 0.246 0.000 2.803 185 S HA 0.288 4.769 4.470 0.018 0.000 0.228 185 S C 1.201 175.723 174.600 -0.130 0.000 0.953 185 S CA 0.301 58.561 58.200 0.100 0.000 0.983 185 S CB -0.716 62.598 63.200 0.190 0.000 0.784 185 S HN 1.007 nan 8.310 nan 0.000 0.498 196 E N 1.791 121.995 120.200 0.007 0.000 2.242 196 E HA 0.527 4.888 4.350 0.018 0.000 0.275 196 E C -2.061 174.544 176.600 0.009 0.000 1.002 196 E CA -1.351 55.053 56.400 0.007 0.000 0.841 196 E CB 1.156 30.858 29.700 0.004 0.000 1.109 196 E HN 0.333 nan 8.360 nan 0.000 0.394 197 P HA 0.043 nan 4.420 nan 0.000 0.272 197 P C -0.414 176.892 177.300 0.010 0.000 1.240 197 P CA -0.324 62.783 63.100 0.012 0.000 0.791 197 P CB 0.441 32.150 31.700 0.014 0.000 0.978 198 D N 0.644 121.052 120.400 0.012 0.000 2.342 198 D HA -0.037 4.614 4.640 0.018 0.000 0.260 198 D C 1.065 177.370 176.300 0.008 0.000 1.278 198 D CA 0.126 54.132 54.000 0.010 0.000 0.910 198 D CB 0.621 41.429 40.800 0.012 0.000 1.079 198 D HN -0.052 nan 8.370 nan 0.000 0.496 199 V N 4.097 124.014 119.914 0.005 0.000 2.720 199 V HA -0.260 3.871 4.120 0.018 0.000 0.256 199 V C 1.815 177.910 176.094 0.001 0.000 1.082 199 V CA 1.858 64.159 62.300 0.002 0.000 1.101 199 V CB -0.055 31.769 31.823 0.001 0.000 0.693 199 V HN 0.508 nan 8.190 nan 0.000 0.479 200 Q N 0.062 119.863 119.800 0.002 0.000 2.020 200 Q HA 0.003 4.354 4.340 0.018 0.000 0.198 200 Q C 2.375 178.376 176.000 0.002 0.000 0.974 200 Q CA 2.034 57.838 55.803 0.001 0.000 0.829 200 Q CB -0.698 28.041 28.738 0.002 0.000 0.894 200 Q HN 0.669 nan 8.270 nan 0.000 0.433 201 A N 0.061 122.885 122.820 0.007 0.000 1.883 201 A HA -0.179 4.152 4.320 0.018 0.000 0.217 201 A C 2.328 179.917 177.584 0.010 0.000 1.186 201 A CA 1.696 53.739 52.037 0.011 0.000 0.624 201 A CB -1.048 17.963 19.000 0.018 0.000 0.822 201 A HN 0.224 nan 8.150 nan 0.000 0.444 202 V N -0.002 119.918 119.914 0.009 0.000 2.324 202 V HA -0.292 3.839 4.120 0.018 0.000 0.250 202 V C 2.740 178.833 176.094 -0.001 0.000 1.060 202 V CA 2.615 64.919 62.300 0.007 0.000 1.042 202 V CB -1.400 30.426 31.823 0.006 0.000 0.650 202 V HN 0.653 nan 8.190 nan 0.000 0.450 203 T N -0.830 113.721 114.554 -0.005 0.000 2.770 203 T HA -0.185 4.176 4.350 0.018 0.000 0.263 203 T C 2.058 176.746 174.700 -0.020 0.000 1.039 203 T CA 1.461 63.553 62.100 -0.013 0.000 1.142 203 T CB -0.272 68.589 68.868 -0.012 0.000 0.868 203 T HN 0.337 nan 8.240 nan 0.000 0.435 204 R N 0.397 120.886 120.500 -0.018 0.000 2.127 204 R HA -0.022 4.329 4.340 0.018 0.000 0.238 204 R C 2.382 178.660 176.300 -0.036 0.000 1.134 204 R CA 1.011 57.093 56.100 -0.029 0.000 0.975 204 R CB -0.408 29.882 30.300 -0.018 0.000 0.865 204 R HN 0.366 nan 8.270 nan 0.000 0.447 205 L N -0.207 121.006 121.223 -0.017 0.000 2.023 205 L HA -0.129 4.222 4.340 0.018 0.000 0.205 205 L C 1.951 178.807 176.870 -0.022 0.000 1.073 205 L CA 1.667 56.501 54.840 -0.009 0.000 0.745 205 L CB -0.354 41.715 42.059 0.017 0.000 0.900 205 L HN 0.166 nan 8.230 nan 0.000 0.435 206 T N -0.626 113.916 114.554 -0.019 0.000 2.635 206 T HA -0.281 4.080 4.350 0.018 0.000 0.267 206 T C 1.796 176.472 174.700 -0.041 0.000 1.040 206 T CA 1.733 63.819 62.100 -0.024 0.000 1.156 206 T CB -0.275 68.581 68.868 -0.020 0.000 0.863 206 T HN 0.262 nan 8.240 nan 0.000 0.430 207 Q N 0.724 120.495 119.800 -0.048 0.000 2.045 207 Q HA -0.096 4.255 4.340 0.018 0.000 0.206 207 Q C 2.645 178.589 176.000 -0.094 0.000 0.991 207 Q CA 1.956 57.721 55.803 -0.064 0.000 0.851 207 Q CB -1.218 27.483 28.738 -0.062 0.000 0.911 207 Q HN 0.517 nan 8.270 nan 0.000 0.418 208 T N 0.777 115.255 114.554 -0.127 0.000 2.759 208 T HA -0.164 4.197 4.350 0.018 0.000 0.269 208 T C 1.639 176.261 174.700 -0.130 0.000 1.042 208 T CA 1.217 63.196 62.100 -0.201 0.000 1.140 208 T CB -0.326 68.385 68.868 -0.262 0.000 0.864 208 T HN 0.154 nan 8.240 nan 0.000 0.455 209 L N 0.772 121.949 121.223 -0.076 0.000 2.027 209 L HA 0.118 4.469 4.340 0.018 0.000 0.206 209 L C 2.171 179.010 176.870 -0.051 0.000 1.074 209 L CA 1.467 56.278 54.840 -0.049 0.000 0.745 209 L CB -0.679 41.366 42.059 -0.024 0.000 0.898 209 L HN 0.232 nan 8.230 nan 0.000 0.433 210 L N -0.518 120.674 121.223 -0.051 0.000 2.079 210 L HA -0.224 4.127 4.340 0.018 0.000 0.210 210 L C 2.538 179.378 176.870 -0.051 0.000 1.081 210 L CA 1.319 56.130 54.840 -0.047 0.000 0.752 210 L CB -0.827 41.206 42.059 -0.044 0.000 0.896 210 L HN 0.404 nan 8.230 nan 0.000 0.433 211 A N -0.180 122.603 122.820 -0.062 0.000 2.067 211 A HA 0.197 4.528 4.320 0.018 0.000 0.217 211 A C 1.396 178.950 177.584 -0.050 0.000 1.156 211 A CA 0.651 52.654 52.037 -0.055 0.000 0.683 211 A CB -0.472 18.486 19.000 -0.070 0.000 0.808 211 A HN 0.315 nan 8.150 nan 0.000 0.455 212 A N -0.047 122.736 122.820 -0.062 0.000 2.483 212 A HA 0.245 4.576 4.320 0.018 0.000 0.238 212 A C 1.013 178.520 177.584 -0.128 0.000 1.070 212 A CA 0.469 52.455 52.037 -0.086 0.000 0.770 212 A CB 0.173 19.110 19.000 -0.106 0.000 1.008 212 A HN 0.536 nan 8.150 nan 0.000 0.497 213 E N 0.886 120.978 120.200 -0.180 0.000 2.190 213 E HA -0.000 4.361 4.350 0.018 0.000 0.191 213 E C 0.243 176.559 176.600 -0.474 0.000 0.978 213 E CA 0.456 56.725 56.400 -0.219 0.000 0.839 213 E CB 0.109 29.707 29.700 -0.170 0.000 0.787 213 E HN 0.685 nan 8.360 nan 0.000 0.473 214 R N 1.576 121.643 120.500 -0.721 0.000 2.738 214 R HA 0.287 4.638 4.340 0.018 0.000 0.280 214 R C -2.571 173.157 176.300 -0.953 0.000 1.456 214 R CA -1.577 53.566 56.100 -1.595 0.000 1.612 214 R CB 1.441 30.685 30.300 -1.761 0.000 1.286 214 R HN 0.102 nan 8.270 nan 0.000 0.660 215 P HA 0.142 nan 4.420 nan 0.000 0.275 215 P C -0.470 176.916 177.300 0.142 0.000 1.227 215 P CA -0.019 63.016 63.100 -0.109 0.000 0.781 215 P CB 1.404 33.091 31.700 -0.020 0.000 0.906 216 L N 3.905 125.159 121.223 0.052 0.000 2.365 216 L HA 0.514 4.865 4.340 0.018 0.000 0.273 216 L C 0.285 177.173 176.870 0.031 0.000 1.000 216 L CA -1.047 53.841 54.840 0.079 0.000 0.819 216 L CB 1.931 43.979 42.059 -0.017 0.000 1.284 216 L HN 0.257 nan 8.230 nan 0.000 0.418 217 I N 3.292 123.927 120.570 0.108 0.000 2.321 217 I HA 0.231 4.412 4.170 0.018 0.000 0.291 217 I C -1.137 175.116 176.117 0.227 0.000 0.998 217 I CA -0.470 60.917 61.300 0.145 0.000 1.227 217 I CB 1.115 39.233 38.000 0.197 0.000 1.368 217 I HN 0.383 nan 8.210 nan 0.000 0.466 218 Y N 9.489 129.764 120.300 -0.042 0.000 2.363 218 Y HA 0.439 5.002 4.550 0.022 0.000 0.325 218 Y C -1.267 174.666 175.900 0.056 0.000 0.984 218 Y CA -1.772 56.264 58.100 -0.107 0.000 1.248 218 Y CB 0.652 38.901 38.460 -0.352 0.000 1.116 218 Y HN 0.471 nan 8.280 nan 0.000 0.470 219 Y N 3.224 123.654 120.300 0.217 0.000 2.549 219 Y HA 0.995 5.555 4.550 0.017 0.000 0.339 219 Y C 0.008 175.963 175.900 0.093 0.000 1.053 219 Y CA -1.242 56.921 58.100 0.106 0.000 1.105 219 Y CB 1.372 39.906 38.460 0.124 0.000 1.258 219 Y HN 0.639 nan 8.280 nan 0.000 0.478 220 G N 0.628 109.533 108.800 0.175 0.000 3.175 220 G HA2 0.415 4.386 3.960 0.018 0.000 0.255 220 G HA3 0.415 4.386 3.960 0.018 0.000 0.255 220 G C -0.052 174.976 174.900 0.213 0.000 1.352 220 G CA -0.692 44.490 45.100 0.138 0.000 1.037 220 G HN 0.845 nan 8.290 nan 0.000 0.556 221 I N -0.661 120.002 120.570 0.155 0.000 2.756 221 I HA 0.102 4.283 4.170 0.018 0.000 0.262 221 I C 2.434 178.619 176.117 0.113 0.000 1.225 221 I CA 0.994 62.377 61.300 0.138 0.000 1.472 221 I CB -1.072 36.991 38.000 0.105 0.000 1.094 221 I HN 0.422 nan 8.210 nan 0.000 0.454 222 G N 0.956 109.817 108.800 0.103 0.000 2.517 222 G HA2 -0.191 3.780 3.960 0.018 0.000 0.222 222 G HA3 -0.191 3.780 3.960 0.018 0.000 0.222 222 G C 1.505 176.458 174.900 0.088 0.000 1.109 222 G CA 0.770 45.922 45.100 0.086 0.000 0.746 222 G HN 0.676 nan 8.290 nan 0.000 0.576 223 A N -0.185 122.707 122.820 0.120 0.000 2.415 223 A HA 0.382 4.713 4.320 0.018 0.000 0.248 223 A C 2.050 179.659 177.584 0.041 0.000 1.299 223 A CA 0.084 52.166 52.037 0.074 0.000 0.899 223 A CB -0.196 18.846 19.000 0.069 0.000 0.997 223 A HN 0.272 nan 8.150 nan 0.000 0.506 224 R N 0.643 121.184 120.500 0.068 0.000 2.159 224 R HA -0.229 4.122 4.340 0.018 0.000 0.249 224 R C 1.034 177.346 176.300 0.019 0.000 1.136 224 R CA 2.198 58.330 56.100 0.053 0.000 0.951 224 R CB -0.236 30.100 30.300 0.061 0.000 0.876 224 R HN 0.475 nan 8.270 nan 0.000 0.440 225 K N -0.768 119.641 120.400 0.015 0.000 2.487 225 K HA 0.093 4.424 4.320 0.018 0.000 0.192 225 K C 0.932 177.519 176.600 -0.021 0.000 1.027 225 K CA 0.563 56.852 56.287 0.003 0.000 1.054 225 K CB 0.707 33.214 32.500 0.011 0.000 0.824 225 K HN 0.154 nan 8.250 nan 0.000 0.510 226 A N 0.071 122.865 122.820 -0.044 0.000 2.589 226 A HA 0.282 4.613 4.320 0.018 0.000 0.283 226 A C 1.691 179.197 177.584 -0.131 0.000 1.187 226 A CA 0.001 51.995 52.037 -0.073 0.000 0.957 226 A CB 0.034 18.998 19.000 -0.060 0.000 1.175 226 A HN 0.284 nan 8.150 nan 0.000 0.532 227 G N 1.214 109.932 108.800 -0.137 0.000 2.476 227 G HA2 -0.285 3.686 3.960 0.018 0.000 0.218 227 G HA3 -0.285 3.686 3.960 0.018 0.000 0.218 227 G C 1.550 176.346 174.900 -0.174 0.000 1.164 227 G CA 1.402 46.391 45.100 -0.186 0.000 0.768 227 G HN 0.547 nan 8.290 nan 0.000 0.560 228 K N 0.333 120.659 120.400 -0.123 0.000 2.020 228 K HA -0.115 4.216 4.320 0.018 0.000 0.212 228 K C 2.534 179.064 176.600 -0.116 0.000 1.050 228 K CA 1.721 57.941 56.287 -0.112 0.000 0.929 228 K CB -0.170 32.285 32.500 -0.075 0.000 0.714 228 K HN 0.259 nan 8.250 nan 0.000 0.443 229 E N 0.855 120.996 120.200 -0.099 0.000 2.058 229 E HA -0.160 4.201 4.350 0.018 0.000 0.194 229 E C 1.946 178.486 176.600 -0.100 0.000 0.997 229 E CA 1.035 57.385 56.400 -0.084 0.000 0.801 229 E CB -0.218 29.445 29.700 -0.062 0.000 0.746 229 E HN 0.171 nan 8.360 nan 0.000 0.450 230 L N 0.610 121.746 121.223 -0.146 0.000 2.013 230 L HA -0.257 4.094 4.340 0.018 0.000 0.212 230 L C 2.623 179.409 176.870 -0.139 0.000 1.073 230 L CA 1.730 56.472 54.840 -0.164 0.000 0.753 230 L CB -0.357 41.493 42.059 -0.349 0.000 0.890 230 L HN 0.207 nan 8.230 nan 0.000 0.432 231 E N -0.437 119.629 120.200 -0.223 0.000 2.072 231 E HA -0.244 4.117 4.350 0.018 0.000 0.191 231 E C 2.210 178.692 176.600 -0.196 0.000 0.985 231 E CA 1.037 57.228 56.400 -0.349 0.000 0.801 231 E CB 0.074 29.459 29.700 -0.525 0.000 0.750 231 E HN 0.505 nan 8.360 nan 0.000 0.452 232 Q N 0.119 119.841 119.800 -0.130 0.000 2.050 232 Q HA -0.179 4.172 4.340 0.018 0.000 0.202 232 Q C 2.350 178.323 176.000 -0.045 0.000 0.980 232 Q CA 1.304 57.063 55.803 -0.073 0.000 0.840 232 Q CB -0.146 28.555 28.738 -0.063 0.000 0.898 232 Q HN 0.256 nan 8.270 nan 0.000 0.424 233 L N 0.408 121.608 121.223 -0.039 0.000 2.079 233 L HA -0.211 4.140 4.340 0.018 0.000 0.210 233 L C 2.372 179.246 176.870 0.006 0.000 1.081 233 L CA 2.005 56.834 54.840 -0.018 0.000 0.752 233 L CB -0.737 41.318 42.059 -0.008 0.000 0.896 233 L HN 0.129 nan 8.230 nan 0.000 0.433 234 S N -0.470 115.266 115.700 0.059 0.000 2.368 234 S HA -0.228 4.253 4.470 0.018 0.000 0.225 234 S C 2.006 176.665 174.600 0.098 0.000 1.030 234 S CA 1.582 59.886 58.200 0.174 0.000 0.999 234 S CB -0.259 63.156 63.200 0.358 0.000 0.844 234 S HN 0.720 nan 8.310 nan 0.000 0.459 235 K N -0.299 120.158 120.400 0.095 0.000 2.137 235 K HA 0.068 4.399 4.320 0.018 0.000 0.202 235 K C 2.107 178.597 176.600 -0.183 0.000 1.052 235 K CA 1.378 57.668 56.287 0.005 0.000 0.961 235 K CB -0.981 31.621 32.500 0.170 0.000 0.741 235 K HN 0.188 nan 8.250 nan 0.000 0.452 236 T N 2.725 117.213 114.554 -0.111 0.000 2.555 236 T HA -0.089 4.272 4.350 0.018 0.000 0.264 236 T C 1.639 176.228 174.700 -0.185 0.000 1.083 236 T CA 1.554 63.580 62.100 -0.123 0.000 1.179 236 T CB -0.258 68.566 68.868 -0.074 0.000 0.863 236 T HN 0.165 nan 8.240 nan 0.000 0.412 237 L N 0.485 121.612 121.223 -0.161 0.000 2.627 237 L HA 0.158 4.509 4.340 0.018 0.000 0.233 237 L C 0.167 176.883 176.870 -0.256 0.000 1.144 237 L CA 0.043 54.788 54.840 -0.158 0.000 0.892 237 L CB -0.368 41.645 42.059 -0.075 0.000 1.039 237 L HN 0.220 nan 8.230 nan 0.000 0.442 238 K N 1.084 121.167 120.400 -0.528 0.000 3.257 238 K HA -0.150 4.181 4.320 0.018 0.000 0.270 238 K C -0.475 176.000 176.600 -0.208 0.000 0.984 238 K CA 0.862 56.510 56.287 -1.065 0.000 0.739 238 K CB -2.034 29.828 32.500 -1.063 0.000 1.351 238 K HN 0.391 nan 8.250 nan 0.000 0.463 239 I N 1.157 121.766 120.570 0.064 0.000 2.406 239 I HA 0.245 4.426 4.170 0.018 0.000 0.290 239 I C -2.079 174.318 176.117 0.468 0.000 0.999 239 I CA -2.498 58.999 61.300 0.328 0.000 1.124 239 I CB 1.918 40.029 38.000 0.186 0.000 1.289 239 I HN -0.163 nan 8.210 nan 0.000 0.441 240 P HA 0.244 nan 4.420 nan 0.000 0.272 240 P C -0.902 176.519 177.300 0.202 0.000 1.223 240 P CA -0.148 63.065 63.100 0.188 0.000 0.784 240 P CB 0.718 32.354 31.700 -0.107 0.000 0.923 241 L N 3.008 124.363 121.223 0.220 0.000 2.329 241 L HA 0.611 4.962 4.340 0.018 0.000 0.279 241 L C 0.487 177.440 176.870 0.137 0.000 1.014 241 L CA -0.630 54.404 54.840 0.322 0.000 0.814 241 L CB 1.057 43.468 42.059 0.586 0.000 1.257 241 L HN 0.371 nan 8.230 nan 0.000 0.424 242 M N 1.262 120.908 119.600 0.078 0.000 2.593 242 M HA 0.762 5.253 4.480 0.018 0.000 0.290 242 M C -0.743 175.452 176.300 -0.174 0.000 1.244 242 M CA -0.563 54.643 55.300 -0.157 0.000 0.857 242 M CB 2.370 34.755 32.600 -0.359 0.000 1.738 242 M HN 0.454 nan 8.290 nan 0.000 0.461 243 S N -0.330 115.274 115.700 -0.160 0.000 2.638 243 S HA 0.785 5.266 4.470 0.018 0.000 0.302 243 S C -0.015 174.680 174.600 0.159 0.000 1.096 243 S CA -0.317 57.702 58.200 -0.301 0.000 0.953 243 S CB 1.573 64.626 63.200 -0.245 0.000 1.107 243 S HN 0.925 nan 8.310 nan 0.000 0.503 244 T N -0.793 113.861 114.554 0.168 0.000 2.748 244 T HA 0.158 4.519 4.350 0.018 0.000 0.304 244 T C 0.874 175.736 174.700 0.269 0.000 1.041 244 T CA -0.139 62.126 62.100 0.275 0.000 1.033 244 T CB -0.139 68.850 68.868 0.202 0.000 0.995 244 T HN 0.740 nan 8.240 nan 0.000 0.536 245 Y N 2.336 122.741 120.300 0.176 0.000 2.097 245 Y HA 0.009 4.569 4.550 0.017 0.000 0.282 245 Y C -0.794 175.244 175.900 0.230 0.000 1.152 245 Y CA 1.434 59.642 58.100 0.180 0.000 1.136 245 Y CB -1.418 37.129 38.460 0.145 0.000 0.975 245 Y HN 0.491 nan 8.280 nan 0.000 0.498 246 P HA -0.087 nan 4.420 nan 0.000 0.225 246 P C 0.704 178.119 177.300 0.192 0.000 1.148 246 P CA 1.838 65.100 63.100 0.270 0.000 0.779 246 P CB -0.261 31.561 31.700 0.204 0.000 0.780 247 A N -0.844 122.103 122.820 0.212 0.000 2.251 247 A HA 0.004 4.335 4.320 0.018 0.000 0.209 247 A C 1.157 178.883 177.584 0.236 0.000 1.187 247 A CA -0.152 52.023 52.037 0.230 0.000 0.823 247 A CB -0.898 18.235 19.000 0.221 0.000 0.846 247 A HN 0.069 nan 8.150 nan 0.000 0.486 248 K N -0.012 120.498 120.400 0.184 0.000 2.530 248 K HA 0.189 4.520 4.320 0.018 0.000 0.280 248 K C 1.245 177.868 176.600 0.038 0.000 1.004 248 K CA 1.095 57.403 56.287 0.036 0.000 1.071 248 K CB -0.137 32.244 32.500 -0.198 0.000 0.876 248 K HN 0.719 nan 8.250 nan 0.000 0.487 249 G N 3.689 112.424 108.800 -0.109 0.000 2.217 249 G HA2 -0.287 3.684 3.960 0.018 0.000 0.246 249 G HA3 -0.287 3.684 3.960 0.018 0.000 0.246 249 G C 0.875 175.763 174.900 -0.019 0.000 0.990 249 G CA 0.323 45.379 45.100 -0.074 0.000 0.627 249 G HN 0.656 nan 8.290 nan 0.000 0.522 250 I N 0.371 120.968 120.570 0.044 0.000 2.208 250 I HA -0.057 4.124 4.170 0.018 0.000 0.245 250 I C 1.132 177.206 176.117 -0.072 0.000 1.097 250 I CA 1.371 62.689 61.300 0.030 0.000 1.363 250 I CB -0.176 37.892 38.000 0.113 0.000 1.051 250 I HN 0.114 nan 8.210 nan 0.000 0.413 251 V N 1.332 121.182 119.914 -0.106 0.000 2.435 251 V HA 0.486 4.617 4.120 0.018 0.000 0.290 251 V C 0.362 176.336 176.094 -0.201 0.000 1.030 251 V CA -1.209 60.993 62.300 -0.164 0.000 0.881 251 V CB 1.375 33.109 31.823 -0.148 0.000 0.983 251 V HN 0.255 nan 8.190 nan 0.000 0.445 252 A N 2.921 125.666 122.820 -0.126 0.000 2.587 252 A HA 0.032 4.363 4.320 0.018 0.000 0.235 252 A C 1.230 178.752 177.584 -0.103 0.000 1.044 252 A CA 0.091 52.074 52.037 -0.089 0.000 0.754 252 A CB -0.110 18.876 19.000 -0.023 0.000 0.968 252 A HN 0.933 nan 8.150 nan 0.000 0.509 253 D N 1.675 121.997 120.400 -0.130 0.000 2.149 253 D HA -0.198 4.453 4.640 0.018 0.000 0.198 253 D C 2.083 178.429 176.300 0.077 0.000 0.990 253 D CA 1.852 55.810 54.000 -0.069 0.000 0.839 253 D CB -0.067 40.704 40.800 -0.049 0.000 0.948 253 D HN 0.849 nan 8.370 nan 0.000 0.460 254 R N 0.209 120.740 120.500 0.052 0.000 2.193 254 R HA -0.155 4.196 4.340 0.018 0.000 0.229 254 R C 0.958 177.323 176.300 0.108 0.000 1.110 254 R CA 0.127 56.264 56.100 0.061 0.000 0.988 254 R CB -0.915 29.408 30.300 0.038 0.000 0.871 254 R HN 0.072 nan 8.270 nan 0.000 0.458 255 Y N 3.762 124.078 120.300 0.025 0.000 2.852 255 Y HA 0.009 4.571 4.550 0.021 0.000 0.343 255 Y C -1.744 174.192 175.900 0.059 0.000 1.280 255 Y CA -2.214 55.916 58.100 0.050 0.000 1.604 255 Y CB 0.849 39.348 38.460 0.065 0.000 1.216 255 Y HN -0.004 nan 8.280 nan 0.000 0.541 256 P HA -0.037 nan 4.420 nan 0.000 0.226 256 P C 0.286 177.213 177.300 -0.623 0.000 1.153 256 P CA 1.823 64.665 63.100 -0.430 0.000 0.777 256 P CB 0.302 31.801 31.700 -0.334 0.000 0.794 257 A N -2.127 120.083 122.820 -1.016 0.000 2.423 257 A HA 0.099 4.430 4.320 0.018 0.000 0.246 257 A C 0.013 177.439 177.584 -0.262 0.000 1.278 257 A CA -0.269 51.332 52.037 -0.726 0.000 0.903 257 A CB -1.079 17.536 19.000 -0.642 0.000 0.997 257 A HN 0.092 nan 8.150 nan 0.000 0.510 258 Y N 0.908 121.077 120.300 -0.218 0.000 2.404 258 Y HA 0.408 4.969 4.550 0.019 0.000 0.344 258 Y C 0.632 176.492 175.900 -0.065 0.000 0.995 258 Y CA -0.838 57.292 58.100 0.048 0.000 1.201 258 Y CB 0.487 39.064 38.460 0.196 0.000 1.151 258 Y HN 0.158 nan 8.280 nan 0.000 0.517 259 L N 5.996 126.848 121.223 -0.619 0.000 2.558 259 L HA 0.264 4.615 4.340 0.018 0.000 0.225 259 L C 1.342 177.801 176.870 -0.685 0.000 1.128 259 L CA 0.513 55.010 54.840 -0.572 0.000 0.868 259 L CB -0.937 40.846 42.059 -0.459 0.000 1.006 259 L HN 1.021 nan 8.230 nan 0.000 0.454 260 G N 0.425 108.493 108.800 -1.220 0.000 2.587 260 G HA2 -0.213 3.758 3.960 0.018 0.000 0.212 260 G HA3 -0.213 3.758 3.960 0.018 0.000 0.212 260 G C -0.299 174.342 174.900 -0.432 0.000 1.327 260 G CA -0.285 44.395 45.100 -0.699 0.000 0.898 260 G HN 0.339 nan 8.290 nan 0.000 0.551 261 S N -0.383 115.233 115.700 -0.140 0.000 2.638 261 S HA 0.966 5.447 4.470 0.018 0.000 0.298 261 S C 0.400 174.968 174.600 -0.054 0.000 1.111 261 S CA 0.699 58.884 58.200 -0.025 0.000 1.027 261 S CB 1.901 65.193 63.200 0.154 0.000 1.064 261 S HN 2.427 nan 8.310 nan 0.000 0.525 262 A N 1.189 123.990 122.820 -0.032 0.000 2.452 262 A HA 0.792 5.123 4.320 0.018 0.000 0.285 262 A C 0.587 178.276 177.584 0.174 0.000 1.209 262 A CA -0.328 51.701 52.037 -0.013 0.000 0.940 262 A CB -0.272 18.634 19.000 -0.157 0.000 1.440 262 A HN 1.261 nan 8.150 nan 0.000 0.480 263 N N -2.680 116.145 118.700 0.209 0.000 1.461 263 N HA -0.249 4.502 4.740 0.018 0.000 0.168 263 N C -0.070 175.523 175.510 0.139 0.000 0.819 263 N CA 1.485 54.661 53.050 0.209 0.000 1.102 263 N CB -0.435 38.199 38.487 0.245 0.000 1.378 263 N HN 0.798 nan 8.380 nan 0.000 0.466 264 R N 0.266 120.847 120.500 0.136 0.000 2.568 264 R HA 0.553 4.904 4.340 0.018 0.000 0.232 264 R C -1.163 175.225 176.300 0.148 0.000 1.412 264 R CA 0.734 56.918 56.100 0.139 0.000 1.492 264 R CB 0.248 30.632 30.300 0.141 0.000 1.441 264 R HN 0.504 nan 8.270 nan 0.000 0.768 265 A N 0.599 123.528 122.820 0.181 0.000 2.684 265 A HA 0.644 4.975 4.320 0.018 0.000 0.288 265 A C 0.593 178.318 177.584 0.235 0.000 1.337 265 A CA 0.130 52.318 52.037 0.251 0.000 0.946 265 A CB -0.151 19.111 19.000 0.436 0.000 1.093 265 A HN 0.560 nan 8.150 nan 0.000 0.543 266 A N 0.320 123.239 122.820 0.165 0.000 2.565 266 A HA 0.310 4.641 4.320 0.018 0.000 0.237 266 A C 0.427 178.031 177.584 0.033 0.000 1.053 266 A CA 0.410 52.497 52.037 0.083 0.000 0.755 266 A CB 0.017 19.041 19.000 0.040 0.000 0.980 266 A HN 0.662 nan 8.150 nan 0.000 0.506 267 Q N 1.060 120.823 119.800 -0.062 0.000 2.222 267 Q HA 0.196 4.547 4.340 0.018 0.000 0.252 267 Q C 0.936 176.598 176.000 -0.564 0.000 0.926 267 Q CA -0.644 55.039 55.803 -0.200 0.000 0.899 267 Q CB 1.821 30.494 28.738 -0.108 0.000 1.250 267 Q HN 0.877 nan 8.270 nan 0.000 0.441 268 K N 2.461 122.172 120.400 -1.148 0.000 2.015 268 K HA -0.198 4.133 4.320 0.018 0.000 0.216 268 K C -1.000 175.136 176.600 -0.775 0.000 1.052 268 K CA 1.953 57.608 56.287 -1.054 0.000 0.937 268 K CB -0.769 30.844 32.500 -1.479 0.000 0.719 268 K HN 0.353 nan 8.250 nan 0.000 0.446 269 P HA -0.139 nan 4.420 nan 0.000 0.215 269 P C 0.881 177.908 177.300 -0.456 0.000 1.153 269 P CA 1.970 64.727 63.100 -0.572 0.000 0.853 269 P CB -0.057 31.317 31.700 -0.543 0.000 0.788 270 A N -0.556 121.993 122.820 -0.452 0.000 1.897 270 A HA -0.217 4.114 4.320 0.018 0.000 0.215 270 A C 2.281 179.678 177.584 -0.312 0.000 1.181 270 A CA 2.046 53.854 52.037 -0.382 0.000 0.620 270 A CB -1.807 16.965 19.000 -0.380 0.000 0.821 270 A HN 0.173 nan 8.150 nan 0.000 0.443 271 N N -0.235 118.295 118.700 -0.283 0.000 2.120 271 N HA -0.182 4.569 4.740 0.018 0.000 0.188 271 N C 1.684 177.086 175.510 -0.179 0.000 1.024 271 N CA 1.994 54.924 53.050 -0.200 0.000 0.852 271 N CB -0.193 38.185 38.487 -0.183 0.000 1.003 271 N HN 0.635 nan 8.380 nan 0.000 0.424 272 E N -0.430 119.641 120.200 -0.215 0.000 2.046 272 E HA -0.081 4.280 4.350 0.018 0.000 0.190 272 E C 2.013 178.544 176.600 -0.115 0.000 0.982 272 E CA 0.979 57.281 56.400 -0.164 0.000 0.800 272 E CB -0.209 29.375 29.700 -0.192 0.000 0.756 272 E HN 0.502 nan 8.360 nan 0.000 0.449 273 A N 1.277 124.003 122.820 -0.157 0.000 1.933 273 A HA -0.180 4.151 4.320 0.018 0.000 0.218 273 A C 2.144 179.751 177.584 0.039 0.000 1.175 273 A CA 0.999 53.006 52.037 -0.050 0.000 0.628 273 A CB -0.499 18.390 19.000 -0.185 0.000 0.814 273 A HN 0.201 nan 8.150 nan 0.000 0.444 274 L N -0.090 121.075 121.223 -0.096 0.000 2.017 274 L HA -0.086 4.265 4.340 0.018 0.000 0.208 274 L C 2.733 179.564 176.870 -0.064 0.000 1.073 274 L CA 2.217 56.981 54.840 -0.126 0.000 0.745 274 L CB -1.062 40.862 42.059 -0.225 0.000 0.894 274 L HN 0.366 nan 8.230 nan 0.000 0.432 275 A N -1.194 121.600 122.820 -0.044 0.000 1.997 275 A HA -0.269 4.062 4.320 0.018 0.000 0.221 275 A C 2.101 179.676 177.584 -0.015 0.000 1.172 275 A CA 2.049 54.073 52.037 -0.023 0.000 0.645 275 A CB -0.483 18.504 19.000 -0.022 0.000 0.813 275 A HN 0.689 nan 8.150 nan 0.000 0.454 276 Q N -0.786 119.031 119.800 0.028 0.000 2.376 276 Q HA 0.281 4.632 4.340 0.018 0.000 0.206 276 Q C 1.144 177.071 176.000 -0.122 0.000 0.921 276 Q CA 0.614 56.437 55.803 0.033 0.000 0.911 276 Q CB -0.509 28.367 28.738 0.231 0.000 1.032 276 Q HN 0.624 nan 8.270 nan 0.000 0.510 277 A N 2.792 125.541 122.820 -0.118 0.000 2.507 277 A HA 0.033 4.364 4.320 0.018 0.000 0.235 277 A C 0.628 178.008 177.584 -0.340 0.000 1.070 277 A CA 0.480 52.330 52.037 -0.312 0.000 0.768 277 A CB 0.183 19.076 19.000 -0.177 0.000 1.011 277 A HN 0.279 nan 8.150 nan 0.000 0.502 278 D N -0.294 119.867 120.400 -0.399 0.000 2.423 278 D HA 0.155 4.806 4.640 0.018 0.000 0.212 278 D C -0.042 176.083 176.300 -0.291 0.000 1.060 278 D CA 0.365 54.176 54.000 -0.316 0.000 0.872 278 D CB -0.004 40.638 40.800 -0.265 0.000 1.012 278 D HN 0.190 nan 8.370 nan 0.000 0.503 279 V N 1.107 120.860 119.914 -0.268 0.000 2.623 279 V HA 0.407 4.538 4.120 0.018 0.000 0.304 279 V C -0.779 175.180 176.094 -0.224 0.000 1.054 279 V CA -0.976 61.201 62.300 -0.206 0.000 0.882 279 V CB 2.594 34.377 31.823 -0.066 0.000 1.002 279 V HN -0.070 nan 8.190 nan 0.000 0.424 280 V N 5.627 125.378 119.914 -0.272 0.000 2.409 280 V HA 0.470 4.601 4.120 0.018 0.000 0.291 280 V C -0.449 175.513 176.094 -0.220 0.000 1.020 280 V CA -0.635 61.485 62.300 -0.300 0.000 0.848 280 V CB 1.771 33.320 31.823 -0.457 0.000 0.990 280 V HN 0.674 nan 8.190 nan 0.000 0.430 281 L N 6.009 127.135 121.223 -0.162 0.000 2.260 281 L HA 0.557 4.908 4.340 0.018 0.000 0.289 281 L C -0.768 176.047 176.870 -0.092 0.000 1.057 281 L CA 0.261 55.079 54.840 -0.036 0.000 0.811 281 L CB 0.295 42.375 42.059 0.034 0.000 1.184 281 L HN 0.464 nan 8.230 nan 0.000 0.429 282 F N 5.344 125.380 119.950 0.143 0.000 2.375 282 F HA 0.390 4.926 4.527 0.015 0.000 0.362 282 F C 0.077 175.932 175.800 0.092 0.000 1.129 282 F CA -0.434 57.627 58.000 0.102 0.000 1.154 282 F CB 1.019 40.073 39.000 0.090 0.000 1.205 282 F HN 0.131 nan 8.300 nan 0.000 0.513 283 V N 3.067 123.127 119.914 0.242 0.000 2.347 283 V HA 0.479 4.610 4.120 0.018 0.000 0.280 283 V C 0.591 176.799 176.094 0.190 0.000 1.021 283 V CA -0.975 61.445 62.300 0.200 0.000 0.847 283 V CB 0.851 32.783 31.823 0.182 0.000 0.990 283 V HN 0.971 nan 8.190 nan 0.000 0.444 284 G N 4.011 112.896 108.800 0.141 0.000 2.393 284 G HA2 -0.290 3.681 3.960 0.018 0.000 0.299 284 G HA3 -0.290 3.681 3.960 0.018 0.000 0.299 284 G C 0.377 175.338 174.900 0.102 0.000 0.990 284 G CA 0.995 46.160 45.100 0.109 0.000 1.118 284 G HN 0.744 nan 8.290 nan 0.000 0.513 285 N N 0.759 119.515 118.700 0.094 0.000 3.153 285 N HA 0.096 4.847 4.740 0.018 0.000 0.177 285 N C 0.541 176.055 175.510 0.008 0.000 1.389 285 N CA 1.137 54.219 53.050 0.054 0.000 1.117 285 N CB -0.002 38.525 38.487 0.067 0.000 1.201 285 N HN 1.282 nan 8.380 nan 0.000 0.503 286 N N -0.328 118.348 118.700 -0.039 0.000 2.682 286 N HA -0.228 4.523 4.740 0.018 0.000 0.269 286 N C -0.878 174.593 175.510 -0.066 0.000 1.193 286 N CA 0.216 53.187 53.050 -0.133 0.000 0.660 286 N CB -2.159 36.278 38.487 -0.083 0.000 0.905 286 N HN 0.354 nan 8.380 nan 0.000 0.558 299 T N 0.634 115.068 114.554 -0.200 0.000 2.729 299 T HA 0.260 4.621 4.350 0.018 0.000 0.296 299 T C 1.097 175.576 174.700 -0.368 0.000 0.928 299 T CA -0.000 61.860 62.100 -0.400 0.000 1.045 299 T CB 1.432 69.879 68.868 -0.702 0.000 0.902 299 T HN 0.107 nan 8.240 nan 0.000 0.500 300 R N 1.894 122.150 120.500 -0.406 0.000 2.105 300 R HA 0.122 4.473 4.340 0.018 0.000 0.214 300 R C -0.297 175.664 176.300 -0.564 0.000 1.091 300 R CA 0.729 56.541 56.100 -0.480 0.000 1.007 300 R CB 0.269 30.168 30.300 -0.668 0.000 0.912 300 R HN 0.530 nan 8.270 nan 0.000 0.450 301 Y N -0.378 119.815 120.300 -0.179 0.000 2.364 301 Y HA 0.368 4.928 4.550 0.018 0.000 0.340 301 Y C -0.688 175.064 175.900 -0.246 0.000 0.975 301 Y CA -1.327 56.731 58.100 -0.069 0.000 1.089 301 Y CB 1.084 39.525 38.460 -0.032 0.000 1.192 301 Y HN -0.195 nan 8.280 nan 0.000 0.454 302 F N 3.864 123.983 119.950 0.283 0.000 2.426 302 F HA 0.589 5.126 4.527 0.017 0.000 0.348 302 F C -0.459 175.507 175.800 0.277 0.000 1.124 302 F CA -0.857 57.325 58.000 0.303 0.000 1.008 302 F CB 0.968 40.173 39.000 0.342 0.000 1.139 302 F HN 0.184 nan 8.300 nan 0.000 0.452 303 L N 3.317 124.767 121.223 0.378 0.000 2.334 303 L HA 0.647 4.998 4.340 0.018 0.000 0.276 303 L C -0.639 176.443 176.870 0.353 0.000 1.014 303 L CA -0.797 54.209 54.840 0.276 0.000 0.815 303 L CB 2.051 44.199 42.059 0.148 0.000 1.268 303 L HN 0.567 nan 8.230 nan 0.000 0.428 304 Q N 2.618 122.576 119.800 0.265 0.000 2.289 304 Q HA 0.604 4.955 4.340 0.018 0.000 0.270 304 Q C -1.628 174.470 176.000 0.165 0.000 1.038 304 Q CA -0.499 55.460 55.803 0.259 0.000 0.812 304 Q CB 3.102 31.964 28.738 0.206 0.000 1.300 304 Q HN 0.561 nan 8.270 nan 0.000 0.427 305 I N 2.567 123.232 120.570 0.159 0.000 2.418 305 I HA 0.462 4.643 4.170 0.018 0.000 0.287 305 I C -0.817 175.357 176.117 0.095 0.000 1.008 305 I CA -0.387 60.978 61.300 0.107 0.000 1.104 305 I CB 1.641 39.698 38.000 0.094 0.000 1.264 305 I HN 0.463 nan 8.210 nan 0.000 0.438 306 D N 4.353 124.793 120.400 0.068 0.000 2.661 306 D HA 0.268 4.919 4.640 0.018 0.000 0.228 306 D C 0.147 176.470 176.300 0.038 0.000 1.210 306 D CA -0.494 53.537 54.000 0.051 0.000 0.826 306 D CB 3.157 43.981 40.800 0.039 0.000 1.542 306 D HN 0.326 nan 8.370 nan 0.000 0.447 307 I N 1.457 122.046 120.570 0.032 0.000 3.251 307 I HA -0.011 4.170 4.170 0.018 0.000 0.277 307 I C 0.093 176.221 176.117 0.019 0.000 1.268 307 I CA 0.789 62.104 61.300 0.025 0.000 1.449 307 I CB -0.041 37.975 38.000 0.026 0.000 1.083 307 I HN 0.265 nan 8.210 nan 0.000 0.464 308 D N -0.736 119.674 120.400 0.015 0.000 2.408 308 D HA 0.291 4.942 4.640 0.018 0.000 0.243 308 D C -2.084 174.220 176.300 0.007 0.000 1.075 308 D CA -2.507 51.498 54.000 0.009 0.000 0.832 308 D CB 2.080 42.881 40.800 0.002 0.000 1.162 308 D HN -0.133 nan 8.370 nan 0.000 0.515 309 P HA 0.039 nan 4.420 nan 0.000 0.221 309 P C 0.889 178.190 177.300 0.001 0.000 1.150 309 P CA 0.736 63.840 63.100 0.007 0.000 0.800 309 P CB 0.213 31.917 31.700 0.007 0.000 0.787 310 A N -0.310 122.510 122.820 -0.001 0.000 2.209 310 A HA -0.092 4.239 4.320 0.018 0.000 0.212 310 A C 1.823 179.399 177.584 -0.014 0.000 1.158 310 A CA 1.157 53.191 52.037 -0.005 0.000 0.742 310 A CB -0.689 18.311 19.000 0.000 0.000 0.790 310 A HN 0.049 nan 8.150 nan 0.000 0.472 311 K N -0.536 119.854 120.400 -0.016 0.000 2.367 311 K HA 0.251 4.582 4.320 0.018 0.000 0.194 311 K C -0.115 176.466 176.600 -0.030 0.000 1.027 311 K CA 0.123 56.393 56.287 -0.028 0.000 1.075 311 K CB 0.193 32.678 32.500 -0.024 0.000 0.845 311 K HN 0.445 nan 8.250 nan 0.000 0.529 312 L N 0.981 122.194 121.223 -0.015 0.000 2.422 312 L HA 0.205 4.556 4.340 0.018 0.000 0.256 312 L C 0.982 177.840 176.870 -0.019 0.000 1.202 312 L CA -0.285 54.550 54.840 -0.007 0.000 1.119 312 L CB 0.349 42.416 42.059 0.013 0.000 1.383 312 L HN 0.269 nan 8.230 nan 0.000 0.411 313 G N 0.278 109.051 108.800 -0.046 0.000 4.338 313 G HA2 -0.142 3.829 3.960 0.018 0.000 0.195 313 G HA3 -0.142 3.829 3.960 0.018 0.000 0.195 313 G C 0.713 175.551 174.900 -0.104 0.000 1.164 313 G CA 0.127 45.189 45.100 -0.063 0.000 0.872 313 G HN 0.367 nan 8.290 nan 0.000 0.301 314 K N -0.156 120.187 120.400 -0.094 0.000 2.920 314 K HA -0.387 3.944 4.320 0.018 0.000 0.240 314 K C 2.415 178.954 176.600 -0.102 0.000 0.695 314 K CA 3.031 59.259 56.287 -0.098 0.000 1.077 314 K CB -0.367 32.071 32.500 -0.103 0.000 0.714 314 K HN 0.320 nan 8.250 nan 0.000 0.771 315 R N -0.158 120.274 120.500 -0.114 0.000 2.090 315 R HA 0.002 4.353 4.340 0.018 0.000 0.228 315 R C 1.255 177.528 176.300 -0.046 0.000 1.110 315 R CA 1.368 57.432 56.100 -0.061 0.000 0.973 315 R CB -0.484 29.823 30.300 0.012 0.000 0.869 315 R HN 0.614 nan 8.270 nan 0.000 0.440 316 H N 0.460 119.362 119.070 -0.280 0.000 3.012 316 H HA 0.166 4.732 4.556 0.018 0.000 0.367 316 H C -0.973 174.127 175.328 -0.380 0.000 1.211 316 H CA -0.794 55.038 56.048 -0.359 0.000 1.139 316 H CB 1.770 31.208 29.762 -0.539 0.000 1.838 316 H HN -0.236 nan 8.280 nan 0.000 0.550 317 K N 3.242 123.086 120.400 -0.928 0.000 2.366 317 K HA -0.004 4.327 4.320 0.018 0.000 0.272 317 K C -0.893 175.585 176.600 -0.204 0.000 1.151 317 K CA 0.568 56.560 56.287 -0.492 0.000 1.173 317 K CB -0.388 31.851 32.500 -0.434 0.000 0.853 317 K HN 0.575 nan 8.250 nan 0.000 0.473 318 T N 4.596 119.118 114.554 -0.053 0.000 2.867 318 T HA 0.159 4.520 4.350 0.018 0.000 0.282 318 T C 0.235 175.041 174.700 0.176 0.000 1.000 318 T CA -0.793 61.386 62.100 0.133 0.000 1.042 318 T CB 1.286 70.216 68.868 0.103 0.000 0.973 318 T HN 0.480 nan 8.240 nan 0.000 0.465 319 D N 1.406 121.980 120.400 0.290 0.000 2.369 319 D HA 0.209 4.860 4.640 0.018 0.000 0.231 319 D C 0.222 176.629 176.300 0.179 0.000 0.967 319 D CA 0.538 54.692 54.000 0.256 0.000 0.905 319 D CB 0.346 41.380 40.800 0.389 0.000 1.044 319 D HN 0.398 nan 8.370 nan 0.000 0.487 320 I N 0.925 121.603 120.570 0.181 0.000 2.410 320 I HA 0.503 4.684 4.170 0.018 0.000 0.286 320 I C -0.940 175.252 176.117 0.126 0.000 1.009 320 I CA -0.895 60.477 61.300 0.120 0.000 1.111 320 I CB 1.949 39.998 38.000 0.081 0.000 1.262 320 I HN -0.116 nan 8.210 nan 0.000 0.443 321 A N 6.800 129.676 122.820 0.094 0.000 2.267 321 A HA 0.721 5.052 4.320 0.018 0.000 0.315 321 A C -0.652 176.971 177.584 0.065 0.000 1.297 321 A CA -0.481 51.607 52.037 0.084 0.000 0.865 321 A CB 0.900 19.938 19.000 0.063 0.000 1.165 321 A HN 0.435 nan 8.150 nan 0.000 0.513 322 V N 3.827 123.782 119.914 0.068 0.000 2.370 322 V HA 0.241 4.372 4.120 0.018 0.000 0.279 322 V C -0.222 175.900 176.094 0.046 0.000 1.029 322 V CA -0.435 61.896 62.300 0.051 0.000 0.870 322 V CB 1.306 33.159 31.823 0.050 0.000 0.984 322 V HN 0.789 nan 8.190 nan 0.000 0.451 323 L N 6.310 127.554 121.223 0.035 0.000 2.312 323 L HA 0.755 5.106 4.340 0.018 0.000 0.287 323 L C 0.182 177.069 176.870 0.027 0.000 1.091 323 L CA 0.754 55.612 54.840 0.030 0.000 0.846 323 L CB -0.178 41.895 42.059 0.023 0.000 1.219 323 L HN 0.870 nan 8.230 nan 0.000 0.439 324 A N 3.341 126.179 122.820 0.030 0.000 2.490 324 A HA 0.398 4.729 4.320 0.018 0.000 0.292 324 A C -1.516 176.086 177.584 0.030 0.000 1.047 324 A CA -0.748 51.306 52.037 0.027 0.000 0.632 324 A CB 0.246 19.261 19.000 0.025 0.000 1.323 324 A HN 0.526 nan 8.150 nan 0.000 0.448 325 D N 0.528 120.943 120.400 0.025 0.000 2.424 325 D HA 0.522 5.173 4.640 0.018 0.000 0.244 325 D C 1.260 177.576 176.300 0.027 0.000 1.134 325 D CA 0.783 54.798 54.000 0.025 0.000 0.881 325 D CB 1.462 42.274 40.800 0.019 0.000 1.191 325 D HN 0.862 nan 8.370 nan 0.000 0.445 326 A N 3.572 126.411 122.820 0.032 0.000 1.858 326 A HA -0.244 4.087 4.320 0.018 0.000 0.216 326 A C 1.989 179.581 177.584 0.014 0.000 1.190 326 A CA 1.986 54.043 52.037 0.032 0.000 0.617 326 A CB -0.933 18.091 19.000 0.041 0.000 0.827 326 A HN 0.816 nan 8.150 nan 0.000 0.443 327 Q N -0.405 119.398 119.800 0.006 0.000 2.096 327 Q HA -0.227 4.124 4.340 0.018 0.000 0.204 327 Q C 2.044 178.041 176.000 -0.004 0.000 0.982 327 Q CA 2.110 57.909 55.803 -0.007 0.000 0.850 327 Q CB -0.136 28.598 28.738 -0.007 0.000 0.901 327 Q HN 0.664 nan 8.270 nan 0.000 0.422 328 K N -0.734 119.668 120.400 0.003 0.000 2.025 328 K HA -0.072 4.259 4.320 0.018 0.000 0.207 328 K C 2.160 178.763 176.600 0.004 0.000 1.049 328 K CA 1.768 58.057 56.287 0.003 0.000 0.933 328 K CB -0.039 32.465 32.500 0.006 0.000 0.714 328 K HN 0.213 nan 8.250 nan 0.000 0.438 329 T N 1.914 116.474 114.554 0.011 0.000 2.720 329 T HA -0.115 4.246 4.350 0.018 0.000 0.268 329 T C 1.770 176.476 174.700 0.010 0.000 1.037 329 T CA 1.080 63.189 62.100 0.014 0.000 1.144 329 T CB -0.187 68.697 68.868 0.026 0.000 0.864 329 T HN 0.105 nan 8.240 nan 0.000 0.444 330 L N 0.642 121.868 121.223 0.006 0.000 2.083 330 L HA -0.072 4.279 4.340 0.018 0.000 0.209 330 L C 3.010 179.874 176.870 -0.011 0.000 1.083 330 L CA 1.139 55.977 54.840 -0.003 0.000 0.752 330 L CB -0.645 41.405 42.059 -0.015 0.000 0.899 330 L HN 0.256 nan 8.230 nan 0.000 0.433 331 A N -0.073 122.740 122.820 -0.011 0.000 1.929 331 A HA -0.040 4.291 4.320 0.018 0.000 0.216 331 A C 2.522 180.100 177.584 -0.010 0.000 1.176 331 A CA 1.377 53.406 52.037 -0.013 0.000 0.628 331 A CB -0.513 18.480 19.000 -0.012 0.000 0.816 331 A HN 0.367 nan 8.150 nan 0.000 0.444 332 A N 0.044 122.861 122.820 -0.005 0.000 1.969 332 A HA -0.016 4.315 4.320 0.018 0.000 0.218 332 A C 2.067 179.648 177.584 -0.005 0.000 1.169 332 A CA 1.357 53.392 52.037 -0.004 0.000 0.635 332 A CB -0.540 18.460 19.000 0.000 0.000 0.810 332 A HN 0.498 nan 8.150 nan 0.000 0.445 333 I N -0.984 119.583 120.570 -0.005 0.000 2.202 333 I HA -0.196 3.985 4.170 0.018 0.000 0.242 333 I C 2.292 178.401 176.117 -0.013 0.000 1.091 333 I CA 0.765 62.060 61.300 -0.007 0.000 1.368 333 I CB -0.357 37.641 38.000 -0.003 0.000 1.058 333 I HN 0.222 nan 8.210 nan 0.000 0.410 334 L N 1.195 122.409 121.223 -0.015 0.000 2.079 334 L HA -0.138 4.213 4.340 0.018 0.000 0.210 334 L C 2.525 179.384 176.870 -0.019 0.000 1.081 334 L CA 1.956 56.784 54.840 -0.020 0.000 0.752 334 L CB -1.146 40.900 42.059 -0.023 0.000 0.896 334 L HN 0.203 nan 8.230 nan 0.000 0.433 335 A N -1.042 121.768 122.820 -0.016 0.000 2.239 335 A HA -0.120 4.211 4.320 0.018 0.000 0.209 335 A C 1.549 179.124 177.584 -0.014 0.000 1.171 335 A CA 1.083 53.111 52.037 -0.014 0.000 0.768 335 A CB -0.496 18.497 19.000 -0.011 0.000 0.790 335 A HN 0.700 nan 8.150 nan 0.000 0.478 336 Q N -0.669 119.122 119.800 -0.016 0.000 2.055 336 Q HA 0.425 4.776 4.340 0.018 0.000 0.226 336 Q C -0.509 175.479 176.000 -0.020 0.000 0.805 336 Q CA -0.037 55.757 55.803 -0.016 0.000 1.072 336 Q CB -0.066 28.663 28.738 -0.014 0.000 1.219 336 Q HN 0.427 nan 8.270 nan 0.000 0.451 337 V N -3.201 116.699 119.914 -0.023 0.000 3.130 337 V HA 0.856 4.987 4.120 0.018 0.000 0.310 337 V C -0.599 175.477 176.094 -0.031 0.000 1.158 337 V CA -0.764 61.520 62.300 -0.028 0.000 1.029 337 V CB 1.992 33.796 31.823 -0.031 0.000 1.057 337 V HN 0.163 nan 8.190 nan 0.000 0.436 338 S N 0.207 115.886 115.700 -0.035 0.000 2.568 338 S HA 0.537 5.018 4.470 0.018 0.000 0.293 338 S C -0.578 173.991 174.600 -0.051 0.000 1.089 338 S CA -0.561 57.616 58.200 -0.038 0.000 0.945 338 S CB 1.672 64.853 63.200 -0.031 0.000 1.077 338 S HN 1.145 nan 8.310 nan 0.000 0.485 339 E N 2.137 122.305 120.200 -0.054 0.000 2.729 339 E HA -0.066 4.295 4.350 0.018 0.000 0.246 339 E C -0.186 176.367 176.600 -0.078 0.000 0.984 339 E CA 0.606 56.963 56.400 -0.073 0.000 0.951 339 E CB 0.262 29.926 29.700 -0.061 0.000 0.914 339 E HN 0.319 nan 8.360 nan 0.000 0.509 340 R N 3.678 124.114 120.500 -0.107 0.000 2.549 340 R HA 0.278 4.629 4.340 0.018 0.000 0.267 340 R C 0.208 176.430 176.300 -0.131 0.000 1.045 340 R CA -0.684 55.353 56.100 -0.104 0.000 1.115 340 R CB 0.751 30.985 30.300 -0.110 0.000 1.121 340 R HN 0.712 nan 8.270 nan 0.000 0.543 341 E N 0.215 120.356 120.200 -0.098 0.000 2.232 341 E HA 0.268 4.629 4.350 0.018 0.000 0.265 341 E C -0.819 175.715 176.600 -0.109 0.000 1.001 341 E CA -0.852 55.494 56.400 -0.091 0.000 0.870 341 E CB 0.964 30.643 29.700 -0.034 0.000 1.175 341 E HN 0.278 nan 8.360 nan 0.000 0.407 342 S N 1.500 117.151 115.700 -0.081 0.000 2.575 342 S HA 0.024 4.505 4.470 0.018 0.000 0.295 342 S C 0.306 174.942 174.600 0.060 0.000 1.267 342 S CA 0.137 58.325 58.200 -0.020 0.000 1.074 342 S CB -0.074 63.226 63.200 0.167 0.000 0.829 342 S HN 0.622 nan 8.310 nan 0.000 0.497 343 T N 1.246 115.859 114.554 0.098 0.000 2.897 343 T HA 0.450 4.811 4.350 0.018 0.000 0.278 343 T C -2.108 172.686 174.700 0.156 0.000 0.981 343 T CA -2.094 60.085 62.100 0.132 0.000 0.973 343 T CB 0.689 69.643 68.868 0.143 0.000 1.092 343 T HN 0.165 nan 8.240 nan 0.000 0.543 344 P HA -0.077 nan 4.420 nan 0.000 0.213 344 P C 1.524 178.879 177.300 0.091 0.000 1.170 344 P CA 0.886 64.073 63.100 0.146 0.000 0.898 344 P CB -0.221 31.620 31.700 0.234 0.000 0.787 345 W N 0.081 121.384 121.300 0.005 0.000 2.290 345 W HA -0.251 4.419 4.660 0.017 0.000 0.318 345 W C 2.095 178.592 176.519 -0.036 0.000 1.248 345 W CA 1.415 58.754 57.345 -0.010 0.000 1.263 345 W CB -1.059 28.414 29.460 0.022 0.000 1.147 345 W HN 0.088 nan 8.180 nan 0.000 0.494 346 W N 1.491 122.714 121.300 -0.129 0.000 2.355 346 W HA -0.276 4.394 4.660 0.017 0.000 0.309 346 W C 2.172 178.448 176.519 -0.405 0.000 1.206 346 W CA 1.891 59.079 57.345 -0.262 0.000 1.284 346 W CB -0.662 28.732 29.460 -0.110 0.000 1.145 346 W HN 0.048 nan 8.180 nan 0.000 0.502 347 Q N 0.533 120.071 119.800 -0.437 0.000 2.123 347 Q HA -0.025 4.326 4.340 0.018 0.000 0.199 347 Q C 2.482 177.888 176.000 -0.991 0.000 0.966 347 Q CA 2.351 57.641 55.803 -0.855 0.000 0.845 347 Q CB -0.645 27.366 28.738 -1.212 0.000 0.907 347 Q HN 0.251 nan 8.270 nan 0.000 0.439 348 A N 0.453 122.809 122.820 -0.774 0.000 1.898 348 A HA -0.184 4.147 4.320 0.018 0.000 0.216 348 A C 1.835 179.118 177.584 -0.502 0.000 1.181 348 A CA 1.506 53.308 52.037 -0.391 0.000 0.620 348 A CB -0.559 18.372 19.000 -0.114 0.000 0.819 348 A HN 0.365 nan 8.150 nan 0.000 0.442 349 N N 0.168 118.461 118.700 -0.678 0.000 2.084 349 N HA -0.096 4.655 4.740 0.018 0.000 0.190 349 N C 1.737 176.833 175.510 -0.690 0.000 1.030 349 N CA 1.391 54.001 53.050 -0.732 0.000 0.849 349 N CB -0.392 37.557 38.487 -0.897 0.000 1.012 349 N HN 0.473 nan 8.380 nan 0.000 0.423 350 L N 0.885 121.637 121.223 -0.785 0.000 2.127 350 L HA -0.151 4.200 4.340 0.018 0.000 0.211 350 L C 2.415 178.955 176.870 -0.549 0.000 1.089 350 L CA 0.992 55.401 54.840 -0.719 0.000 0.757 350 L CB -0.352 41.216 42.059 -0.819 0.000 0.899 350 L HN 0.145 nan 8.230 nan 0.000 0.434 351 A N -0.305 122.168 122.820 -0.580 0.000 1.930 351 A HA -0.185 4.146 4.320 0.018 0.000 0.215 351 A C 2.057 179.079 177.584 -0.936 0.000 1.176 351 A CA 1.577 53.240 52.037 -0.623 0.000 0.632 351 A CB -0.507 18.191 19.000 -0.503 0.000 0.819 351 A HN 0.392 nan 8.150 nan 0.000 0.445 352 N N 0.345 118.472 118.700 -0.954 0.000 2.084 352 N HA -0.130 4.621 4.740 0.018 0.000 0.190 352 N C 1.563 176.854 175.510 -0.366 0.000 1.030 352 N CA 1.743 54.374 53.050 -0.697 0.000 0.849 352 N CB -0.399 37.812 38.487 -0.459 0.000 1.012 352 N HN 0.146 nan 8.380 nan 0.000 0.423 353 V N 1.032 120.729 119.914 -0.361 0.000 2.332 353 V HA -0.209 3.922 4.120 0.018 0.000 0.248 353 V C 2.356 178.384 176.094 -0.110 0.000 1.055 353 V CA 1.547 63.722 62.300 -0.209 0.000 1.038 353 V CB -0.397 31.253 31.823 -0.288 0.000 0.651 353 V HN 0.358 nan 8.190 nan 0.000 0.450 354 K N -0.126 120.157 120.400 -0.195 0.000 2.057 354 K HA -0.195 4.136 4.320 0.018 0.000 0.207 354 K C 2.169 178.735 176.600 -0.056 0.000 1.049 354 K CA 1.560 57.770 56.287 -0.128 0.000 0.931 354 K CB -0.347 32.060 32.500 -0.155 0.000 0.714 354 K HN 0.542 nan 8.250 nan 0.000 0.440 355 N N 0.348 119.007 118.700 -0.068 0.000 2.142 355 N HA -0.196 4.555 4.740 0.018 0.000 0.186 355 N C 1.749 177.357 175.510 0.164 0.000 1.023 355 N CA 0.876 53.958 53.050 0.054 0.000 0.852 355 N CB -0.098 38.441 38.487 0.087 0.000 0.998 355 N HN 0.386 nan 8.380 nan 0.000 0.424 356 W N 2.112 123.374 121.300 -0.063 0.000 2.354 356 W HA -0.162 4.509 4.660 0.017 0.000 0.315 356 W C 2.039 178.572 176.519 0.023 0.000 1.206 356 W CA 0.921 58.258 57.345 -0.013 0.000 1.290 356 W CB -0.201 29.205 29.460 -0.091 0.000 1.152 356 W HN 0.098 nan 8.180 nan 0.000 0.489 357 R N 0.202 120.697 120.500 -0.009 0.000 2.117 357 R HA -0.177 4.174 4.340 0.018 0.000 0.243 357 R C 2.371 178.578 176.300 -0.155 0.000 1.143 357 R CA 1.655 57.661 56.100 -0.158 0.000 0.968 357 R CB -0.841 29.415 30.300 -0.073 0.000 0.863 357 R HN 0.205 nan 8.270 nan 0.000 0.444 358 A N 0.417 123.197 122.820 -0.066 0.000 1.929 358 A HA -0.188 4.143 4.320 0.018 0.000 0.216 358 A C 1.947 179.490 177.584 -0.067 0.000 1.176 358 A CA 0.913 52.919 52.037 -0.052 0.000 0.628 358 A CB -0.631 18.369 19.000 0.000 0.000 0.816 358 A HN 0.431 nan 8.150 nan 0.000 0.444 359 Y N 0.987 121.189 120.300 -0.165 0.000 2.097 359 Y HA -0.235 4.326 4.550 0.018 0.000 0.282 359 Y C 1.925 177.627 175.900 -0.330 0.000 1.152 359 Y CA 1.982 59.955 58.100 -0.211 0.000 1.136 359 Y CB -0.486 37.859 38.460 -0.192 0.000 0.975 359 Y HN 0.215 nan 8.280 nan 0.000 0.498 360 L N -0.091 120.721 121.223 -0.684 0.000 2.042 360 L HA -0.256 4.095 4.340 0.018 0.000 0.210 360 L C 2.820 179.448 176.870 -0.404 0.000 1.076 360 L CA 1.338 55.753 54.840 -0.708 0.000 0.749 360 L CB -1.237 40.380 42.059 -0.738 0.000 0.893 360 L HN 0.376 nan 8.230 nan 0.000 0.432 361 A N 0.321 122.969 122.820 -0.287 0.000 1.933 361 A HA -0.223 4.108 4.320 0.018 0.000 0.218 361 A C 2.529 180.005 177.584 -0.179 0.000 1.175 361 A CA 2.013 53.942 52.037 -0.178 0.000 0.628 361 A CB -0.669 18.255 19.000 -0.127 0.000 0.814 361 A HN 0.550 nan 8.150 nan 0.000 0.444 362 S N -0.315 115.254 115.700 -0.219 0.000 2.423 362 S HA -0.036 4.445 4.470 0.018 0.000 0.231 362 S C 1.817 176.288 174.600 -0.215 0.000 1.014 362 S CA 1.302 59.395 58.200 -0.179 0.000 0.965 362 S CB -0.571 62.542 63.200 -0.145 0.000 0.785 362 S HN 0.457 nan 8.310 nan 0.000 0.495 363 L N 0.948 121.962 121.223 -0.348 0.000 2.068 363 L HA 0.055 4.406 4.340 0.018 0.000 0.204 363 L C 2.911 179.699 176.870 -0.138 0.000 1.076 363 L CA 1.406 56.055 54.840 -0.319 0.000 0.753 363 L CB -0.543 41.089 42.059 -0.713 0.000 0.910 363 L HN 0.325 nan 8.230 nan 0.000 0.439 364 E N 0.099 120.215 120.200 -0.140 0.000 2.153 364 E HA -0.214 4.147 4.350 0.018 0.000 0.194 364 E C 1.173 177.723 176.600 -0.084 0.000 0.988 364 E CA 1.168 57.511 56.400 -0.096 0.000 0.811 364 E CB -0.005 29.648 29.700 -0.078 0.000 0.746 364 E HN 0.444 nan 8.360 nan 0.000 0.466 365 D N 0.582 120.931 120.400 -0.086 0.000 2.349 365 D HA 0.013 4.664 4.640 0.018 0.000 0.215 365 D C -0.126 176.141 176.300 -0.055 0.000 1.016 365 D CA 0.326 54.285 54.000 -0.069 0.000 0.870 365 D CB 0.112 40.871 40.800 -0.068 0.000 0.917 365 D HN 0.045 nan 8.370 nan 0.000 0.524 366 K N 0.847 121.217 120.400 -0.051 0.000 2.527 366 K HA -0.003 4.328 4.320 0.018 0.000 0.278 366 K C 1.226 177.805 176.600 -0.035 0.000 0.981 366 K CA 0.473 56.738 56.287 -0.036 0.000 1.009 366 K CB 0.737 33.223 32.500 -0.023 0.000 0.895 366 K HN -0.022 nan 8.250 nan 0.000 0.493 367 Q N 1.373 121.156 119.800 -0.028 0.000 2.280 367 Q HA 0.047 4.398 4.340 0.018 0.000 0.228 367 Q C -0.391 175.596 176.000 -0.022 0.000 0.857 367 Q CA 0.360 56.147 55.803 -0.027 0.000 0.939 367 Q CB 0.999 29.723 28.738 -0.024 0.000 1.114 367 Q HN 0.693 nan 8.270 nan 0.000 0.514 368 E N -1.316 118.873 120.200 -0.019 0.000 2.380 368 E HA 0.481 4.842 4.350 0.018 0.000 0.281 368 E C -0.780 175.812 176.600 -0.013 0.000 0.999 368 E CA 0.004 56.395 56.400 -0.014 0.000 0.800 368 E CB 1.460 31.153 29.700 -0.012 0.000 1.228 368 E HN 0.115 nan 8.360 nan 0.000 0.436 369 G N 2.115 110.907 108.800 -0.012 0.000 2.343 369 G HA2 -0.011 3.960 3.960 0.018 0.000 0.562 369 G HA3 -0.011 3.960 3.960 0.018 0.000 0.562 369 G C -2.825 172.067 174.900 -0.014 0.000 1.269 369 G CA -0.621 44.472 45.100 -0.011 0.000 1.011 369 G HN 0.489 nan 8.290 nan 0.000 0.498 370 P HA 0.357 nan 4.420 nan 0.000 0.262 370 P C 0.171 177.454 177.300 -0.028 0.000 1.182 370 P CA -0.218 62.870 63.100 -0.020 0.000 0.761 370 P CB 0.581 32.269 31.700 -0.019 0.000 0.795 371 L N 4.530 125.732 121.223 -0.035 0.000 2.416 371 L HA 0.152 4.503 4.340 0.018 0.000 0.272 371 L C 0.098 176.921 176.870 -0.078 0.000 1.161 371 L CA 0.808 55.617 54.840 -0.052 0.000 0.845 371 L CB -0.025 42.004 42.059 -0.049 0.000 1.119 371 L HN 0.394 nan 8.230 nan 0.000 0.464 372 Q N 2.733 122.463 119.800 -0.116 0.000 2.496 372 Q HA 0.597 4.948 4.340 0.018 0.000 0.286 372 Q C 0.768 176.598 176.000 -0.283 0.000 1.103 372 Q CA -0.303 55.364 55.803 -0.225 0.000 0.813 372 Q CB 1.641 30.201 28.738 -0.296 0.000 1.444 372 Q HN 0.785 nan 8.270 nan 0.000 0.443 373 A N 0.194 122.772 122.820 -0.405 0.000 1.908 373 A HA -0.229 4.102 4.320 0.018 0.000 0.218 373 A C 1.472 178.905 177.584 -0.251 0.000 1.181 373 A CA 1.780 53.715 52.037 -0.170 0.000 0.627 373 A CB -0.865 18.046 19.000 -0.150 0.000 0.818 373 A HN 0.767 nan 8.150 nan 0.000 0.445 374 Y N 0.147 120.338 120.300 -0.182 0.000 2.151 374 Y HA -0.258 4.303 4.550 0.018 0.000 0.284 374 Y C 2.519 178.202 175.900 -0.361 0.000 1.166 374 Y CA 1.640 59.450 58.100 -0.483 0.000 1.163 374 Y CB -1.150 37.073 38.460 -0.394 0.000 0.974 374 Y HN 0.391 nan 8.280 nan 0.000 0.511 375 Q N -0.478 119.256 119.800 -0.110 0.000 2.269 375 Q HA -0.019 4.332 4.340 0.018 0.000 0.201 375 Q C 2.336 178.223 176.000 -0.188 0.000 0.946 375 Q CA 0.972 56.697 55.803 -0.130 0.000 0.877 375 Q CB -0.399 28.282 28.738 -0.095 0.000 0.963 375 Q HN 0.357 nan 8.270 nan 0.000 0.472 376 V N 0.398 120.215 119.914 -0.161 0.000 2.515 376 V HA -0.211 3.920 4.120 0.018 0.000 0.250 376 V C 1.904 177.882 176.094 -0.193 0.000 1.058 376 V CA 1.422 63.606 62.300 -0.193 0.000 1.064 376 V CB -0.397 31.288 31.823 -0.231 0.000 0.675 376 V HN 0.320 nan 8.190 nan 0.000 0.461 377 L N -0.610 120.558 121.223 -0.092 0.000 2.131 377 L HA -0.048 4.303 4.340 0.018 0.000 0.206 377 L C 2.744 179.518 176.870 -0.160 0.000 1.087 377 L CA 1.122 55.917 54.840 -0.074 0.000 0.767 377 L CB -0.612 41.425 42.059 -0.036 0.000 0.917 377 L HN 0.209 nan 8.230 nan 0.000 0.441 378 R N 0.923 121.311 120.500 -0.186 0.000 2.094 378 R HA -0.232 4.119 4.340 0.018 0.000 0.239 378 R C 2.185 178.329 176.300 -0.260 0.000 1.137 378 R CA 2.052 58.044 56.100 -0.179 0.000 0.943 378 R CB -0.462 29.745 30.300 -0.154 0.000 0.850 378 R HN 0.350 nan 8.270 nan 0.000 0.433 379 A N 0.337 122.903 122.820 -0.423 0.000 1.940 379 A HA -0.107 4.224 4.320 0.018 0.000 0.219 379 A C 2.480 179.639 177.584 -0.709 0.000 1.176 379 A CA 1.679 53.299 52.037 -0.694 0.000 0.631 379 A CB -0.577 17.680 19.000 -1.238 0.000 0.814 379 A HN 0.242 nan 8.150 nan 0.000 0.446 380 V N 0.957 120.524 119.914 -0.578 0.000 2.255 380 V HA -0.297 3.834 4.120 0.018 0.000 0.247 380 V C 2.375 178.369 176.094 -0.167 0.000 1.051 380 V CA 2.191 64.330 62.300 -0.269 0.000 1.018 380 V CB -0.965 30.720 31.823 -0.230 0.000 0.641 380 V HN 0.569 nan 8.190 nan 0.000 0.445 381 N N 0.401 119.008 118.700 -0.154 0.000 2.061 381 N HA -0.188 4.563 4.740 0.018 0.000 0.193 381 N C 1.772 177.263 175.510 -0.032 0.000 1.030 381 N CA 1.394 54.398 53.050 -0.076 0.000 0.856 381 N CB -0.349 38.091 38.487 -0.079 0.000 1.023 381 N HN 0.470 nan 8.380 nan 0.000 0.424 382 K N 0.903 121.262 120.400 -0.067 0.000 2.147 382 K HA -0.085 4.246 4.320 0.018 0.000 0.205 382 K C 1.990 178.610 176.600 0.034 0.000 1.049 382 K CA 0.827 57.097 56.287 -0.029 0.000 0.936 382 K CB -0.235 32.228 32.500 -0.063 0.000 0.722 382 K HN 0.498 nan 8.250 nan 0.000 0.446 383 I N -2.360 118.261 120.570 0.086 0.000 3.883 383 I HA 0.228 4.409 4.170 0.018 0.000 0.326 383 I C 0.638 176.902 176.117 0.246 0.000 1.283 383 I CA -0.405 61.001 61.300 0.176 0.000 1.161 383 I CB 0.215 38.366 38.000 0.252 0.000 1.012 383 I HN -0.238 nan 8.210 nan 0.000 0.421 384 A N 2.043 125.010 122.820 0.246 0.000 2.450 384 A HA 0.296 4.627 4.320 0.018 0.000 0.255 384 A C 0.210 177.910 177.584 0.193 0.000 1.096 384 A CA -0.168 52.061 52.037 0.320 0.000 0.778 384 A CB -0.003 19.158 19.000 0.268 0.000 1.031 384 A HN 0.509 nan 8.150 nan 0.000 0.494 385 E N 2.877 123.178 120.200 0.168 0.000 2.374 385 E HA 0.151 4.512 4.350 0.018 0.000 0.260 385 E C -1.526 175.134 176.600 0.099 0.000 1.101 385 E CA -1.644 54.814 56.400 0.096 0.000 0.907 385 E CB 0.360 30.090 29.700 0.051 0.000 1.014 385 E HN 0.442 nan 8.360 nan 0.000 0.427 386 P HA -0.172 nan 4.420 nan 0.000 0.216 386 P C 0.302 177.641 177.300 0.066 0.000 1.150 386 P CA 1.341 64.479 63.100 0.063 0.000 0.837 386 P CB 0.077 31.801 31.700 0.040 0.000 0.786 387 D N -1.430 118.997 120.400 0.045 0.000 2.587 387 D HA 0.242 4.893 4.640 0.018 0.000 0.233 387 D C 0.127 176.436 176.300 0.014 0.000 1.213 387 D CA -0.764 53.251 54.000 0.025 0.000 0.827 387 D CB -0.818 39.978 40.800 -0.006 0.000 1.006 387 D HN -0.005 nan 8.370 nan 0.000 0.490 388 A N 0.624 123.478 122.820 0.057 0.000 2.531 388 A HA 0.325 4.656 4.320 0.018 0.000 0.236 388 A C 0.363 177.930 177.584 -0.027 0.000 1.062 388 A CA -0.012 52.021 52.037 -0.007 0.000 0.760 388 A CB 0.103 19.124 19.000 0.035 0.000 0.995 388 A HN 0.451 nan 8.150 nan 0.000 0.501 389 I N 1.428 121.938 120.570 -0.100 0.000 2.377 389 I HA 0.313 4.494 4.170 0.018 0.000 0.293 389 I C -1.169 174.926 176.117 -0.038 0.000 0.987 389 I CA -0.335 60.967 61.300 0.003 0.000 1.185 389 I CB 1.323 39.323 38.000 0.001 0.000 1.341 389 I HN 0.599 nan 8.210 nan 0.000 0.455 390 Y N 3.765 124.199 120.300 0.224 0.000 2.328 390 Y HA 0.286 4.846 4.550 0.017 0.000 0.337 390 Y C 0.489 176.516 175.900 0.211 0.000 0.966 390 Y CA -0.527 57.721 58.100 0.247 0.000 1.136 390 Y CB 1.890 40.462 38.460 0.187 0.000 1.170 390 Y HN 0.423 nan 8.280 nan 0.000 0.470 391 S N 5.140 121.022 115.700 0.303 0.000 2.438 391 S HA 0.644 5.125 4.470 0.018 0.000 0.293 391 S C -0.681 174.056 174.600 0.229 0.000 1.141 391 S CA -0.428 57.907 58.200 0.225 0.000 1.080 391 S CB -0.255 63.039 63.200 0.156 0.000 0.978 391 S HN 0.565 nan 8.310 nan 0.000 0.479 392 I N 4.301 124.996 120.570 0.209 0.000 2.433 392 I HA 0.357 4.538 4.170 0.018 0.000 0.292 392 I C 0.636 176.818 176.117 0.108 0.000 1.001 392 I CA -0.802 60.603 61.300 0.175 0.000 1.119 392 I CB 1.639 39.770 38.000 0.218 0.000 1.289 392 I HN 0.603 nan 8.210 nan 0.000 0.438 393 D N 3.949 124.387 120.400 0.063 0.000 2.403 393 D HA 0.369 5.020 4.640 0.018 0.000 0.278 393 D C -0.876 175.409 176.300 -0.024 0.000 1.230 393 D CA -0.029 53.983 54.000 0.021 0.000 1.062 393 D CB 1.639 42.449 40.800 0.015 0.000 1.119 393 D HN 0.094 nan 8.370 nan 0.000 0.557 394 V N -0.379 119.498 119.914 -0.062 0.000 2.540 394 V HA 0.684 4.815 4.120 0.018 0.000 0.302 394 V C 0.719 176.720 176.094 -0.155 0.000 1.035 394 V CA 0.192 62.408 62.300 -0.140 0.000 0.873 394 V CB 0.928 32.655 31.823 -0.160 0.000 0.992 394 V HN 0.899 nan 8.190 nan 0.000 0.428 395 G N 3.528 112.173 108.800 -0.258 0.000 2.334 395 G HA2 0.017 3.988 3.960 0.018 0.000 0.249 395 G HA3 0.017 3.988 3.960 0.018 0.000 0.249 395 G C -0.155 174.677 174.900 -0.113 0.000 1.327 395 G CA -0.011 44.971 45.100 -0.197 0.000 0.979 395 G HN 0.427 nan 8.290 nan 0.000 0.471 396 D N -0.376 120.108 120.400 0.140 0.000 2.228 396 D HA -0.092 4.559 4.640 0.018 0.000 0.203 396 D C 2.327 178.637 176.300 0.016 0.000 0.988 396 D CA 1.202 55.312 54.000 0.184 0.000 0.864 396 D CB 0.032 40.917 40.800 0.143 0.000 0.928 396 D HN 0.300 nan 8.370 nan 0.000 0.469 397 I N 1.184 121.686 120.570 -0.113 0.000 2.361 397 I HA -0.264 3.917 4.170 0.018 0.000 0.251 397 I C 1.380 177.462 176.117 -0.057 0.000 1.133 397 I CA 1.352 62.516 61.300 -0.226 0.000 1.413 397 I CB -0.225 37.575 38.000 -0.334 0.000 1.073 397 I HN -0.051 nan 8.210 nan 0.000 0.424 398 N N 0.245 118.943 118.700 -0.003 0.000 2.084 398 N HA -0.209 4.542 4.740 0.018 0.000 0.190 398 N C 1.944 177.605 175.510 0.252 0.000 1.030 398 N CA 1.691 54.829 53.050 0.147 0.000 0.849 398 N CB -0.403 38.050 38.487 -0.056 0.000 1.012 398 N HN 0.407 nan 8.380 nan 0.000 0.423 399 L N 1.013 122.345 121.223 0.182 0.000 2.012 399 L HA -0.198 4.153 4.340 0.018 0.000 0.210 399 L C 1.616 178.609 176.870 0.204 0.000 1.073 399 L CA 1.457 56.436 54.840 0.232 0.000 0.748 399 L CB -0.239 41.981 42.059 0.269 0.000 0.891 399 L HN 0.236 nan 8.230 nan 0.000 0.431 400 N N 0.245 119.045 118.700 0.167 0.000 2.142 400 N HA -0.121 4.630 4.740 0.018 0.000 0.186 400 N C 1.816 177.432 175.510 0.178 0.000 1.023 400 N CA 1.499 54.683 53.050 0.222 0.000 0.852 400 N CB -0.429 38.139 38.487 0.134 0.000 0.998 400 N HN 0.490 nan 8.380 nan 0.000 0.424 401 A N 1.171 124.018 122.820 0.045 0.000 1.972 401 A HA -0.160 4.171 4.320 0.018 0.000 0.219 401 A C 2.134 179.673 177.584 -0.075 0.000 1.169 401 A CA 1.606 53.624 52.037 -0.032 0.000 0.635 401 A CB -0.708 18.253 19.000 -0.065 0.000 0.810 401 A HN 0.314 nan 8.150 nan 0.000 0.446 402 N N -0.340 118.354 118.700 -0.009 0.000 2.166 402 N HA -0.135 4.616 4.740 0.018 0.000 0.186 402 N C 1.823 177.309 175.510 -0.039 0.000 1.019 402 N CA 1.710 54.714 53.050 -0.077 0.000 0.856 402 N CB -0.226 38.302 38.487 0.068 0.000 0.993 402 N HN 0.529 nan 8.380 nan 0.000 0.426 403 R N -1.521 118.969 120.500 -0.017 0.000 2.100 403 R HA 0.098 4.449 4.340 0.018 0.000 0.220 403 R C 1.599 177.711 176.300 -0.312 0.000 1.091 403 R CA 1.003 57.019 56.100 -0.140 0.000 0.986 403 R CB -0.096 30.046 30.300 -0.264 0.000 0.888 403 R HN 0.466 nan 8.270 nan 0.000 0.444 404 H N -0.263 118.765 119.070 -0.070 0.000 2.557 404 H HA 0.182 4.749 4.556 0.018 0.000 0.281 404 H C 0.609 175.853 175.328 -0.139 0.000 0.990 404 H CA -0.011 55.975 56.048 -0.103 0.000 1.278 404 H CB 0.397 30.117 29.762 -0.068 0.000 1.451 404 H HN 0.012 nan 8.280 nan 0.000 0.516 405 L N 2.521 123.689 121.223 -0.092 0.000 2.485 405 L HA 0.018 4.369 4.340 0.018 0.000 0.275 405 L C 0.412 177.167 176.870 -0.192 0.000 1.207 405 L CA 0.447 55.147 54.840 -0.233 0.000 0.855 405 L CB 0.423 42.190 42.059 -0.488 0.000 1.114 405 L HN -0.102 nan 8.230 nan 0.000 0.485 406 K N 5.820 126.122 120.400 -0.162 0.000 2.404 406 K HA 0.516 4.847 4.320 0.018 0.000 0.257 406 K C -0.820 175.713 176.600 -0.112 0.000 1.026 406 K CA -0.331 55.891 56.287 -0.109 0.000 0.951 406 K CB 1.424 33.889 32.500 -0.059 0.000 1.203 406 K HN 0.470 nan 8.250 nan 0.000 0.446 407 L N 1.473 122.613 121.223 -0.140 0.000 2.322 407 L HA 0.522 4.873 4.340 0.018 0.000 0.269 407 L C 0.784 177.611 176.870 -0.071 0.000 1.012 407 L CA -0.797 53.976 54.840 -0.111 0.000 0.815 407 L CB 1.872 43.819 42.059 -0.186 0.000 1.295 407 L HN 0.627 nan 8.230 nan 0.000 0.438 408 T N -2.928 111.611 114.554 -0.025 0.000 2.858 408 T HA 0.442 4.803 4.350 0.018 0.000 0.285 408 T C -2.386 172.310 174.700 -0.007 0.000 1.052 408 T CA -1.859 60.227 62.100 -0.024 0.000 1.009 408 T CB 1.922 70.787 68.868 -0.005 0.000 1.241 408 T HN 0.233 nan 8.240 nan 0.000 0.542 409 P HA -0.060 nan 4.420 nan 0.000 0.220 409 P C 1.374 178.683 177.300 0.014 0.000 1.144 409 P CA 1.179 64.278 63.100 -0.002 0.000 0.800 409 P CB -0.088 31.602 31.700 -0.018 0.000 0.772 410 S N -3.018 112.692 115.700 0.017 0.000 2.558 410 S HA 0.053 4.534 4.470 0.018 0.000 0.217 410 S C 0.740 175.357 174.600 0.029 0.000 0.975 410 S CA -0.244 57.965 58.200 0.016 0.000 0.912 410 S CB -0.953 62.255 63.200 0.014 0.000 0.776 410 S HN 0.187 nan 8.310 nan 0.000 0.526 411 N N 1.545 120.284 118.700 0.065 0.000 2.467 411 N HA 0.360 5.111 4.740 0.018 0.000 0.262 411 N C -0.319 175.266 175.510 0.126 0.000 1.234 411 N CA -0.387 52.739 53.050 0.126 0.000 0.952 411 N CB 0.455 39.056 38.487 0.190 0.000 1.158 411 N HN 0.029 nan 8.380 nan 0.000 0.463 412 R N 0.908 121.503 120.500 0.159 0.000 2.750 412 R HA 0.375 4.726 4.340 0.018 0.000 0.281 412 R C -1.077 175.418 176.300 0.325 0.000 0.972 412 R CA -0.837 55.366 56.100 0.172 0.000 0.912 412 R CB 1.226 31.557 30.300 0.051 0.000 1.187 412 R HN 0.875 nan 8.270 nan 0.000 0.464 413 H N -0.391 118.769 119.070 0.150 0.000 2.771 413 H HA 0.737 5.305 4.556 0.020 0.000 0.361 413 H C -0.364 175.060 175.328 0.160 0.000 1.108 413 H CA -1.012 55.148 56.048 0.185 0.000 1.201 413 H CB 1.551 31.384 29.762 0.119 0.000 1.681 413 H HN 0.547 nan 8.280 nan 0.000 0.534 414 I N 0.082 120.737 120.570 0.141 0.000 2.892 414 I HA 0.859 5.040 4.170 0.018 0.000 0.306 414 I C -0.677 175.531 176.117 0.152 0.000 1.078 414 I CA -0.891 60.456 61.300 0.079 0.000 1.032 414 I CB 2.529 40.584 38.000 0.092 0.000 1.229 414 I HN 0.783 nan 8.210 nan 0.000 0.435 415 T N 0.946 115.578 114.554 0.130 0.000 2.693 415 T HA 0.289 4.650 4.350 0.018 0.000 0.304 415 T C -1.280 173.468 174.700 0.081 0.000 1.471 415 T CA -0.462 61.712 62.100 0.122 0.000 0.993 415 T CB 1.799 70.769 68.868 0.171 0.000 1.554 415 T HN 0.800 nan 8.240 nan 0.000 0.496 416 S N 1.864 117.595 115.700 0.052 0.000 2.411 416 S HA 0.284 4.765 4.470 0.018 0.000 0.304 416 S C 1.008 175.618 174.600 0.016 0.000 1.098 416 S CA -0.515 57.721 58.200 0.058 0.000 1.068 416 S CB -0.565 62.676 63.200 0.069 0.000 1.032 416 S HN 0.545 nan 8.310 nan 0.000 0.511 417 N N 4.304 123.027 118.700 0.039 0.000 2.182 417 N HA -0.015 4.736 4.740 0.018 0.000 0.186 417 N C 1.192 176.704 175.510 0.003 0.000 1.036 417 N CA 0.888 53.935 53.050 -0.005 0.000 0.850 417 N CB -0.222 38.297 38.487 0.053 0.000 1.010 417 N HN 0.426 nan 8.380 nan 0.000 0.432 418 L N 0.004 121.272 121.223 0.076 0.000 2.145 418 L HA 0.106 4.457 4.340 0.018 0.000 0.201 418 L C 1.994 178.948 176.870 0.140 0.000 1.075 418 L CA 0.917 55.814 54.840 0.094 0.000 0.773 418 L CB -1.170 40.969 42.059 0.133 0.000 0.936 418 L HN 0.030 nan 8.230 nan 0.000 0.451 419 F N 1.217 121.173 119.950 0.009 0.000 2.206 419 F HA 0.145 4.683 4.527 0.018 0.000 0.298 419 F C 1.593 177.372 175.800 -0.035 0.000 1.090 419 F CA 0.474 58.474 58.000 0.000 0.000 1.323 419 F CB -0.214 38.807 39.000 0.036 0.000 1.028 419 F HN 0.178 nan 8.300 nan 0.000 0.492 420 A N 0.963 123.769 122.820 -0.023 0.000 2.739 420 A HA -0.241 4.090 4.320 0.018 0.000 0.296 420 A C 0.742 178.185 177.584 -0.235 0.000 1.488 420 A CA 0.924 52.874 52.037 -0.146 0.000 0.746 420 A CB -2.679 16.204 19.000 -0.194 0.000 1.047 420 A HN 0.481 nan 8.150 nan 0.000 0.477 421 T N 0.588 115.047 114.554 -0.157 0.000 2.851 421 T HA 0.522 4.883 4.350 0.018 0.000 0.298 421 T C 0.742 175.391 174.700 -0.086 0.000 0.977 421 T CA -0.013 61.992 62.100 -0.158 0.000 1.126 421 T CB -0.073 68.822 68.868 0.044 0.000 0.916 421 T HN 0.464 nan 8.240 nan 0.000 0.529 422 M N 3.743 123.278 119.600 -0.109 0.000 2.219 422 M HA 0.332 4.823 4.480 0.018 0.000 0.307 422 M C 1.719 177.996 176.300 -0.039 0.000 1.116 422 M CA 1.389 56.649 55.300 -0.066 0.000 1.181 422 M CB 0.243 32.805 32.600 -0.063 0.000 1.410 422 M HN 1.013 nan 8.290 nan 0.000 0.454 423 G N -0.331 108.456 108.800 -0.022 0.000 2.213 423 G HA2 -0.240 3.731 3.960 0.018 0.000 0.226 423 G HA3 -0.240 3.731 3.960 0.018 0.000 0.226 423 G C 0.481 175.371 174.900 -0.017 0.000 0.992 423 G CA 0.320 45.405 45.100 -0.025 0.000 0.632 423 G HN 0.853 nan 8.290 nan 0.000 0.511 424 V N -0.055 119.858 119.914 -0.003 0.000 3.217 424 V HA 0.423 4.554 4.120 0.018 0.000 0.264 424 V C 2.498 178.606 176.094 0.024 0.000 1.135 424 V CA 1.828 64.133 62.300 0.008 0.000 1.142 424 V CB -0.769 31.070 31.823 0.027 0.000 0.754 424 V HN 0.932 nan 8.190 nan 0.000 0.484 425 G N 1.304 110.124 108.800 0.034 0.000 2.514 425 G HA2 -0.246 3.725 3.960 0.018 0.000 0.217 425 G HA3 -0.246 3.725 3.960 0.018 0.000 0.217 425 G C 1.463 176.394 174.900 0.052 0.000 1.198 425 G CA 1.543 46.679 45.100 0.060 0.000 0.780 425 G HN 0.526 nan 8.290 nan 0.000 0.565 426 I N 1.733 122.321 120.570 0.031 0.000 2.099 426 I HA -0.136 4.045 4.170 0.018 0.000 0.239 426 I C -0.097 176.022 176.117 0.004 0.000 1.066 426 I CA 1.390 62.704 61.300 0.023 0.000 1.324 426 I CB -0.790 37.221 38.000 0.019 0.000 1.037 426 I HN 0.196 nan 8.210 nan 0.000 0.401 427 P HA -0.115 nan 4.420 nan 0.000 0.217 427 P C 1.585 178.858 177.300 -0.046 0.000 1.150 427 P CA 1.675 64.729 63.100 -0.076 0.000 0.832 427 P CB -0.246 31.387 31.700 -0.112 0.000 0.787 428 G N 0.173 108.975 108.800 0.003 0.000 2.418 428 G HA2 -0.245 3.726 3.960 0.018 0.000 0.217 428 G HA3 -0.245 3.726 3.960 0.018 0.000 0.217 428 G C 1.656 176.597 174.900 0.069 0.000 1.158 428 G CA 0.938 46.065 45.100 0.045 0.000 0.771 428 G HN 0.322 nan 8.290 nan 0.000 0.545 429 A N 0.755 123.614 122.820 0.065 0.000 1.898 429 A HA 0.077 4.408 4.320 0.018 0.000 0.216 429 A C 2.392 180.007 177.584 0.051 0.000 1.181 429 A CA 1.177 53.254 52.037 0.068 0.000 0.620 429 A CB -0.339 18.701 19.000 0.066 0.000 0.819 429 A HN 0.370 nan 8.150 nan 0.000 0.442 430 I N -0.166 120.423 120.570 0.032 0.000 2.127 430 I HA -0.340 3.841 4.170 0.018 0.000 0.241 430 I C 3.011 179.157 176.117 0.048 0.000 1.075 430 I CA 1.306 62.624 61.300 0.029 0.000 1.334 430 I CB -0.430 37.575 38.000 0.008 0.000 1.040 430 I HN 0.376 nan 8.210 nan 0.000 0.405 431 A N 0.657 123.518 122.820 0.068 0.000 1.902 431 A HA -0.168 4.163 4.320 0.018 0.000 0.217 431 A C 2.550 180.217 177.584 0.137 0.000 1.181 431 A CA 1.896 54.020 52.037 0.146 0.000 0.623 431 A CB -0.879 18.216 19.000 0.158 0.000 0.818 431 A HN 0.456 nan 8.150 nan 0.000 0.443 432 A N -0.303 122.605 122.820 0.147 0.000 1.883 432 A HA -0.200 4.131 4.320 0.018 0.000 0.217 432 A C 2.107 179.809 177.584 0.196 0.000 1.186 432 A CA 2.360 54.529 52.037 0.220 0.000 0.624 432 A CB -0.432 18.677 19.000 0.182 0.000 0.822 432 A HN 0.463 nan 8.150 nan 0.000 0.444 433 K N -0.369 120.089 120.400 0.097 0.000 2.148 433 K HA 0.080 4.411 4.320 0.018 0.000 0.204 433 K C 1.726 178.327 176.600 0.002 0.000 1.050 433 K CA 0.954 57.276 56.287 0.058 0.000 0.942 433 K CB -0.368 32.149 32.500 0.028 0.000 0.724 433 K HN 0.481 nan 8.250 nan 0.000 0.446 434 L N 0.580 121.761 121.223 -0.070 0.000 2.141 434 L HA -0.140 4.211 4.340 0.018 0.000 0.209 434 L C 1.847 178.591 176.870 -0.209 0.000 1.094 434 L CA 0.905 55.605 54.840 -0.233 0.000 0.763 434 L CB -0.364 41.354 42.059 -0.568 0.000 0.908 434 L HN 0.249 nan 8.230 nan 0.000 0.437 435 N N -0.714 117.901 118.700 -0.141 0.000 2.300 435 N HA -0.084 4.667 4.740 0.018 0.000 0.179 435 N C -0.073 175.082 175.510 -0.590 0.000 1.016 435 N CA 1.029 53.882 53.050 -0.328 0.000 0.876 435 N CB 0.244 38.478 38.487 -0.421 0.000 0.979 435 N HN 0.293 nan 8.380 nan 0.000 0.432 436 Y N -0.049 120.276 120.300 0.041 0.000 2.562 436 Y HA 0.349 4.907 4.550 0.013 0.000 0.363 436 Y C -1.764 174.142 175.900 0.010 0.000 0.991 436 Y CA -2.004 56.115 58.100 0.032 0.000 1.121 436 Y CB 1.311 39.793 38.460 0.036 0.000 1.159 436 Y HN -0.022 nan 8.280 nan 0.000 0.651 437 P HA -0.234 nan 4.420 nan 0.000 0.218 437 P C 1.326 178.659 177.300 0.055 0.000 1.146 437 P CA 1.601 64.730 63.100 0.048 0.000 0.813 437 P CB 0.440 32.152 31.700 0.020 0.000 0.778 438 E N -0.169 120.079 120.200 0.080 0.000 2.478 438 E HA -0.022 4.339 4.350 0.018 0.000 0.194 438 E C 0.481 177.107 176.600 0.043 0.000 1.045 438 E CA 0.282 56.717 56.400 0.057 0.000 0.868 438 E CB 0.015 29.754 29.700 0.065 0.000 0.885 438 E HN 0.229 nan 8.360 nan 0.000 0.505 439 R N 1.013 121.549 120.500 0.062 0.000 2.598 439 R HA 0.273 4.624 4.340 0.018 0.000 0.279 439 R C 0.088 176.364 176.300 -0.040 0.000 0.984 439 R CA -0.636 55.469 56.100 0.008 0.000 0.999 439 R CB 1.373 31.667 30.300 -0.010 0.000 1.114 439 R HN 0.132 nan 8.270 nan 0.000 0.493 440 Q N 1.599 121.346 119.800 -0.089 0.000 2.332 440 Q HA 0.228 4.579 4.340 0.018 0.000 0.263 440 Q C -1.180 174.674 176.000 -0.243 0.000 0.979 440 Q CA -0.028 55.660 55.803 -0.193 0.000 0.885 440 Q CB 1.043 29.659 28.738 -0.203 0.000 1.218 440 Q HN 0.293 nan 8.270 nan 0.000 0.405 441 V N 5.232 124.945 119.914 -0.335 0.000 2.577 441 V HA 0.423 4.554 4.120 0.018 0.000 0.303 441 V C -1.029 174.837 176.094 -0.380 0.000 1.042 441 V CA -0.610 61.547 62.300 -0.240 0.000 0.872 441 V CB 1.290 33.068 31.823 -0.075 0.000 0.998 441 V HN 0.654 nan 8.190 nan 0.000 0.423 442 F N 2.883 122.741 119.950 -0.153 0.000 2.458 442 F HA 0.557 5.094 4.527 0.017 0.000 0.330 442 F C 0.392 176.222 175.800 0.050 0.000 1.082 442 F CA -0.528 57.446 58.000 -0.044 0.000 0.995 442 F CB 1.611 40.584 39.000 -0.046 0.000 1.170 442 F HN 0.519 nan 8.300 nan 0.000 0.478 443 N N 3.166 122.037 118.700 0.286 0.000 2.443 443 N HA 0.435 5.186 4.740 0.018 0.000 0.269 443 N C -1.881 173.794 175.510 0.274 0.000 0.985 443 N CA -0.356 52.830 53.050 0.226 0.000 0.921 443 N CB 0.692 39.260 38.487 0.134 0.000 1.195 443 N HN 0.578 nan 8.380 nan 0.000 0.492 444 L N 2.411 123.797 121.223 0.273 0.000 2.298 444 L HA 0.858 5.209 4.340 0.018 0.000 0.284 444 L C -0.308 176.666 176.870 0.173 0.000 1.013 444 L CA -0.914 54.104 54.840 0.296 0.000 0.824 444 L CB 1.347 43.568 42.059 0.269 0.000 1.221 444 L HN 0.661 nan 8.230 nan 0.000 0.418 445 A N 2.216 125.164 122.820 0.215 0.000 2.486 445 A HA 0.795 5.126 4.320 0.018 0.000 0.300 445 A C -0.113 177.547 177.584 0.126 0.000 1.048 445 A CA -0.369 51.724 52.037 0.094 0.000 0.696 445 A CB 1.586 20.608 19.000 0.036 0.000 1.278 445 A HN 0.697 nan 8.150 nan 0.000 0.405 446 G N 0.328 109.158 108.800 0.050 0.000 2.569 446 G HA2 0.381 4.352 3.960 0.018 0.000 0.249 446 G HA3 0.381 4.352 3.960 0.018 0.000 0.249 446 G C 0.451 175.388 174.900 0.062 0.000 1.216 446 G CA 0.416 45.572 45.100 0.094 0.000 0.845 446 G HN 0.841 nan 8.290 nan 0.000 0.568 447 D N 0.271 120.728 120.400 0.096 0.000 2.178 447 D HA -0.094 4.557 4.640 0.018 0.000 0.201 447 D C 2.187 178.598 176.300 0.185 0.000 0.980 447 D CA 1.316 55.369 54.000 0.088 0.000 0.842 447 D CB -0.890 40.049 40.800 0.232 0.000 0.948 447 D HN 0.469 nan 8.370 nan 0.000 0.472 448 G N 0.480 109.437 108.800 0.261 0.000 2.418 448 G HA2 -0.145 3.826 3.960 0.018 0.000 0.217 448 G HA3 -0.145 3.826 3.960 0.018 0.000 0.217 448 G C 1.713 176.753 174.900 0.233 0.000 1.158 448 G CA 0.969 46.270 45.100 0.335 0.000 0.771 448 G HN 0.497 nan 8.290 nan 0.000 0.545 449 G N 0.829 109.722 108.800 0.155 0.000 2.396 449 G HA2 0.154 4.125 3.960 0.018 0.000 0.214 449 G HA3 0.154 4.125 3.960 0.018 0.000 0.214 449 G C 2.052 176.980 174.900 0.047 0.000 1.166 449 G CA 1.344 46.488 45.100 0.074 0.000 0.793 449 G HN 0.609 nan 8.290 nan 0.000 0.533 450 A N 1.047 123.874 122.820 0.011 0.000 1.908 450 A HA -0.033 4.298 4.320 0.018 0.000 0.218 450 A C 2.664 180.359 177.584 0.184 0.000 1.181 450 A CA 2.293 54.313 52.037 -0.028 0.000 0.627 450 A CB -0.674 18.067 19.000 -0.433 0.000 0.818 450 A HN 0.295 nan 8.150 nan 0.000 0.445 451 S N -0.540 115.330 115.700 0.283 0.000 2.400 451 S HA -0.162 4.319 4.470 0.018 0.000 0.232 451 S C 1.939 176.597 174.600 0.098 0.000 1.025 451 S CA 1.738 60.092 58.200 0.257 0.000 0.993 451 S CB -0.381 62.901 63.200 0.137 0.000 0.808 451 S HN 0.597 nan 8.310 nan 0.000 0.478 452 M N 0.801 120.434 119.600 0.055 0.000 2.229 452 M HA -0.058 4.433 4.480 0.018 0.000 0.264 452 M C 1.505 177.764 176.300 -0.069 0.000 1.063 452 M CA 1.282 56.570 55.300 -0.019 0.000 1.114 452 M CB -0.379 32.201 32.600 -0.033 0.000 1.387 452 M HN 0.393 nan 8.290 nan 0.000 0.420 453 T N -3.217 111.320 114.554 -0.029 0.000 3.252 453 T HA 0.269 4.630 4.350 0.018 0.000 0.286 453 T C 1.155 175.866 174.700 0.020 0.000 1.013 453 T CA -0.398 61.672 62.100 -0.051 0.000 0.914 453 T CB -0.416 68.414 68.868 -0.064 0.000 1.131 453 T HN 0.401 nan 8.240 nan 0.000 0.529 454 M N 1.313 120.961 119.600 0.079 0.000 2.108 454 M HA -0.240 4.251 4.480 0.018 0.000 0.257 454 M C 2.370 178.709 176.300 0.064 0.000 1.071 454 M CA 2.108 57.489 55.300 0.136 0.000 1.093 454 M CB -0.871 31.839 32.600 0.182 0.000 1.345 454 M HN 0.253 nan 8.290 nan 0.000 0.403 455 Q N 1.067 120.885 119.800 0.030 0.000 2.197 455 Q HA -0.234 4.117 4.340 0.018 0.000 0.207 455 Q C 0.916 176.931 176.000 0.025 0.000 0.984 455 Q CA 2.257 58.072 55.803 0.021 0.000 0.869 455 Q CB -1.324 27.433 28.738 0.032 0.000 0.906 455 Q HN 0.688 nan 8.270 nan 0.000 0.426 456 D N 0.676 121.092 120.400 0.027 0.000 2.363 456 D HA 0.077 4.728 4.640 0.018 0.000 0.226 456 D C 1.899 178.218 176.300 0.032 0.000 1.020 456 D CA 0.060 54.077 54.000 0.028 0.000 0.892 456 D CB 0.148 40.956 40.800 0.013 0.000 0.900 456 D HN 0.289 nan 8.370 nan 0.000 0.531 457 L N 1.011 122.256 121.223 0.037 0.000 2.051 457 L HA -0.244 4.107 4.340 0.018 0.000 0.214 457 L C 2.632 179.511 176.870 0.015 0.000 1.076 457 L CA 1.256 56.117 54.840 0.035 0.000 0.758 457 L CB -0.470 41.619 42.059 0.051 0.000 0.890 457 L HN 0.025 nan 8.230 nan 0.000 0.433 458 A N -0.782 122.040 122.820 0.004 0.000 2.019 458 A HA -0.181 4.150 4.320 0.018 0.000 0.219 458 A C 2.314 179.901 177.584 0.005 0.000 1.164 458 A CA 2.153 54.184 52.037 -0.011 0.000 0.644 458 A CB -0.717 18.274 19.000 -0.015 0.000 0.805 458 A HN 0.418 nan 8.150 nan 0.000 0.449 459 T N 0.012 114.594 114.554 0.047 0.000 2.821 459 T HA -0.144 4.217 4.350 0.018 0.000 0.267 459 T C 2.007 176.785 174.700 0.130 0.000 1.046 459 T CA 1.632 63.805 62.100 0.121 0.000 1.139 459 T CB -0.212 68.729 68.868 0.122 0.000 0.871 459 T HN 0.668 nan 8.240 nan 0.000 0.454 460 Q N 0.346 120.183 119.800 0.062 0.000 2.084 460 Q HA -0.069 4.282 4.340 0.018 0.000 0.202 460 Q C 2.530 178.514 176.000 -0.027 0.000 0.978 460 Q CA 1.144 56.971 55.803 0.040 0.000 0.844 460 Q CB -0.384 28.371 28.738 0.028 0.000 0.898 460 Q HN 0.347 nan 8.270 nan 0.000 0.426 461 V N 0.807 120.683 119.914 -0.063 0.000 2.270 461 V HA -0.299 3.832 4.120 0.018 0.000 0.245 461 V C 2.313 178.182 176.094 -0.375 0.000 1.043 461 V CA 2.137 64.350 62.300 -0.145 0.000 1.014 461 V CB -0.680 31.103 31.823 -0.068 0.000 0.645 461 V HN 0.390 nan 8.190 nan 0.000 0.447 462 Q N -0.731 118.889 119.800 -0.301 0.000 2.096 462 Q HA -0.228 4.123 4.340 0.018 0.000 0.204 462 Q C 1.771 177.353 176.000 -0.696 0.000 0.982 462 Q CA 2.179 57.693 55.803 -0.482 0.000 0.850 462 Q CB -0.128 28.364 28.738 -0.410 0.000 0.901 462 Q HN 0.762 nan 8.270 nan 0.000 0.422 463 Y N -0.669 119.499 120.300 -0.220 0.000 2.493 463 Y HA 0.144 4.706 4.550 0.020 0.000 0.275 463 Y C -0.526 175.340 175.900 -0.057 0.000 1.183 463 Y CA 0.232 58.262 58.100 -0.117 0.000 1.258 463 Y CB 0.041 38.458 38.460 -0.073 0.000 1.108 463 Y HN 0.240 nan 8.280 nan 0.000 0.521 464 H N -0.597 118.499 119.070 0.044 0.000 2.604 464 H HA -0.170 4.397 4.556 0.018 0.000 0.321 464 H C -0.887 174.468 175.328 0.045 0.000 1.132 464 H CA 0.304 56.373 56.048 0.035 0.000 1.129 464 H CB -1.920 27.852 29.762 0.017 0.000 1.526 464 H HN 0.268 nan 8.280 nan 0.000 0.415 465 L N 1.554 122.834 121.223 0.095 0.000 2.283 465 L HA 0.310 4.661 4.340 0.018 0.000 0.281 465 L C -1.918 174.976 176.870 0.040 0.000 1.033 465 L CA -1.939 52.939 54.840 0.064 0.000 0.848 465 L CB 1.106 43.197 42.059 0.053 0.000 1.226 465 L HN -0.018 nan 8.230 nan 0.000 0.429 466 P HA 0.069 nan 4.420 nan 0.000 0.226 466 P C -0.045 177.226 177.300 -0.049 0.000 1.783 466 P CA -0.010 63.090 63.100 -0.000 0.000 0.980 466 P CB 0.048 31.742 31.700 -0.010 0.000 1.967 467 V N 2.532 122.424 119.914 -0.035 0.000 2.686 467 V HA 0.108 4.239 4.120 0.018 0.000 0.295 467 V C 0.938 176.985 176.094 -0.077 0.000 1.055 467 V CA -0.139 62.123 62.300 -0.063 0.000 1.050 467 V CB 0.796 32.612 31.823 -0.011 0.000 0.984 467 V HN 0.240 nan 8.190 nan 0.000 0.482 468 I N 5.079 125.559 120.570 -0.150 0.000 2.307 468 I HA 0.306 4.487 4.170 0.018 0.000 0.289 468 I C 0.145 176.300 176.117 0.063 0.000 1.021 468 I CA -0.098 61.147 61.300 -0.091 0.000 1.224 468 I CB 0.360 38.208 38.000 -0.252 0.000 1.376 468 I HN 0.605 nan 8.210 nan 0.000 0.470 469 N N 6.451 125.196 118.700 0.075 0.000 2.438 469 N HA 0.415 5.166 4.740 0.018 0.000 0.282 469 N C -0.898 174.677 175.510 0.107 0.000 1.037 469 N CA -0.386 52.727 53.050 0.104 0.000 0.942 469 N CB 2.810 41.333 38.487 0.060 0.000 1.136 469 N HN 0.185 nan 8.380 nan 0.000 0.481 470 V N 2.422 122.432 119.914 0.161 0.000 2.443 470 V HA 0.281 4.412 4.120 0.018 0.000 0.293 470 V C 0.046 176.197 176.094 0.094 0.000 1.021 470 V CA -0.822 61.538 62.300 0.098 0.000 0.848 470 V CB 1.795 33.739 31.823 0.202 0.000 0.998 470 V HN 0.304 nan 8.190 nan 0.000 0.424 471 V N 5.293 125.168 119.914 -0.066 0.000 2.394 471 V HA 0.461 4.592 4.120 0.018 0.000 0.282 471 V C -0.513 175.531 176.094 -0.082 0.000 1.031 471 V CA -0.382 61.866 62.300 -0.087 0.000 0.881 471 V CB 1.403 32.990 31.823 -0.393 0.000 0.982 471 V HN 0.676 nan 8.190 nan 0.000 0.451 472 F N 2.574 122.485 119.950 -0.064 0.000 2.377 472 F HA 0.344 4.882 4.527 0.019 0.000 0.360 472 F C 1.019 176.806 175.800 -0.022 0.000 1.147 472 F CA -0.275 57.707 58.000 -0.029 0.000 1.170 472 F CB 0.830 39.819 39.000 -0.020 0.000 1.339 472 F HN 0.340 nan 8.300 nan 0.000 0.552 473 T N 3.277 117.880 114.554 0.080 0.000 2.762 473 T HA 0.128 4.489 4.350 0.018 0.000 0.303 473 T C 0.903 175.635 174.700 0.054 0.000 0.977 473 T CA -0.521 61.633 62.100 0.089 0.000 0.961 473 T CB 0.161 69.089 68.868 0.100 0.000 0.944 473 T HN 0.541 nan 8.240 nan 0.000 0.481 474 N N 0.312 119.033 118.700 0.035 0.000 2.184 474 N HA 0.046 4.797 4.740 0.018 0.000 0.206 474 N C 0.483 175.907 175.510 -0.144 0.000 1.151 474 N CA -0.452 52.572 53.050 -0.044 0.000 0.878 474 N CB -0.574 37.887 38.487 -0.044 0.000 1.014 474 N HN 0.564 nan 8.380 nan 0.000 0.512 475 C N 0.610 119.833 119.300 -0.128 0.000 4.356 475 C HA -0.162 4.309 4.460 0.018 0.000 0.296 475 C C -0.333 173.999 174.990 -1.097 0.000 1.424 475 C CA 0.489 59.296 59.018 -0.351 0.000 2.000 475 C CB -2.947 24.683 27.740 -0.183 0.000 1.262 475 C HN 0.619 nan 8.230 nan 0.000 0.789 476 Q N -2.493 116.708 119.800 -0.999 0.000 2.456 476 Q HA 0.481 4.832 4.340 0.018 0.000 0.284 476 Q C -1.022 174.650 176.000 -0.546 0.000 1.061 476 Q CA -0.776 54.447 55.803 -0.966 0.000 0.799 476 Q CB 1.296 29.775 28.738 -0.432 0.000 1.445 476 Q HN 0.329 nan 8.270 nan 0.000 0.411 477 Y N 1.043 121.302 120.300 -0.068 0.000 2.568 477 Y HA 0.155 4.716 4.550 0.018 0.000 0.338 477 Y C 1.367 177.294 175.900 0.045 0.000 1.245 477 Y CA -0.081 58.101 58.100 0.137 0.000 1.667 477 Y CB -0.144 38.438 38.460 0.203 0.000 1.568 477 Y HN 0.952 nan 8.280 nan 0.000 0.471 478 G N 1.341 110.221 108.800 0.133 0.000 2.446 478 G HA2 -0.335 3.636 3.960 0.018 0.000 0.217 478 G HA3 -0.335 3.636 3.960 0.018 0.000 0.217 478 G C 1.594 176.560 174.900 0.111 0.000 1.168 478 G CA 0.471 45.605 45.100 0.056 0.000 0.771 478 G HN 0.583 nan 8.290 nan 0.000 0.551 479 F N 1.126 121.113 119.950 0.062 0.000 2.154 479 F HA -0.112 4.427 4.527 0.019 0.000 0.301 479 F C 2.390 178.227 175.800 0.062 0.000 1.087 479 F CA 1.195 59.229 58.000 0.056 0.000 1.274 479 F CB 0.155 39.181 39.000 0.044 0.000 1.009 479 F HN 0.033 nan 8.300 nan 0.000 0.485 480 I N -0.226 120.482 120.570 0.229 0.000 2.716 480 I HA -0.162 4.019 4.170 0.018 0.000 0.259 480 I C 2.223 178.398 176.117 0.097 0.000 1.172 480 I CA 0.900 62.292 61.300 0.152 0.000 1.478 480 I CB -1.367 36.740 38.000 0.179 0.000 1.104 480 I HN 0.157 nan 8.210 nan 0.000 0.439 481 K N 1.456 121.889 120.400 0.055 0.000 2.026 481 K HA -0.211 4.120 4.320 0.018 0.000 0.208 481 K C 1.621 178.236 176.600 0.025 0.000 1.048 481 K CA 1.835 58.096 56.287 -0.043 0.000 0.929 481 K CB 0.082 32.410 32.500 -0.287 0.000 0.713 481 K HN 0.161 nan 8.250 nan 0.000 0.439 482 D N 0.888 121.264 120.400 -0.040 0.000 2.104 482 D HA -0.176 4.475 4.640 0.018 0.000 0.194 482 D C 1.776 178.063 176.300 -0.022 0.000 0.994 482 D CA 1.374 55.352 54.000 -0.037 0.000 0.830 482 D CB -0.214 40.507 40.800 -0.131 0.000 0.959 482 D HN 0.421 nan 8.370 nan 0.000 0.452 483 E N 0.599 120.750 120.200 -0.082 0.000 2.058 483 E HA -0.203 4.158 4.350 0.018 0.000 0.194 483 E C 2.234 178.868 176.600 0.057 0.000 0.997 483 E CA 0.889 57.270 56.400 -0.032 0.000 0.801 483 E CB -0.125 29.555 29.700 -0.033 0.000 0.746 483 E HN 0.411 nan 8.360 nan 0.000 0.450 484 Q N 0.551 120.429 119.800 0.131 0.000 2.084 484 Q HA -0.210 4.141 4.340 0.018 0.000 0.202 484 Q C 2.232 178.327 176.000 0.158 0.000 0.978 484 Q CA 1.143 57.047 55.803 0.168 0.000 0.844 484 Q CB -0.131 28.782 28.738 0.292 0.000 0.898 484 Q HN 0.321 nan 8.270 nan 0.000 0.426 485 E N 0.940 121.334 120.200 0.324 0.000 2.086 485 E HA -0.270 4.091 4.350 0.018 0.000 0.200 485 E C 1.125 177.777 176.600 0.087 0.000 1.012 485 E CA 1.719 58.261 56.400 0.236 0.000 0.812 485 E CB 0.086 29.974 29.700 0.313 0.000 0.743 485 E HN 0.306 nan 8.360 nan 0.000 0.453 486 D N -1.051 119.393 120.400 0.074 0.000 2.178 486 D HA -0.101 4.550 4.640 0.018 0.000 0.202 486 D C 1.900 178.212 176.300 0.021 0.000 0.974 486 D CA 1.899 55.923 54.000 0.041 0.000 0.841 486 D CB -0.052 40.764 40.800 0.026 0.000 0.953 486 D HN 0.420 nan 8.370 nan 0.000 0.478 487 T N -3.537 111.027 114.554 0.018 0.000 2.954 487 T HA 0.127 4.488 4.350 0.018 0.000 0.252 487 T C 0.660 175.355 174.700 -0.008 0.000 0.983 487 T CA -0.484 61.620 62.100 0.006 0.000 0.941 487 T CB 0.304 69.179 68.868 0.012 0.000 1.141 487 T HN -0.205 nan 8.240 nan 0.000 0.500 488 N N 2.026 120.714 118.700 -0.021 0.000 2.509 488 N HA 0.398 5.149 4.740 0.018 0.000 0.287 488 N C 0.873 176.341 175.510 -0.069 0.000 1.121 488 N CA -0.576 52.450 53.050 -0.040 0.000 0.977 488 N CB 1.291 39.751 38.487 -0.045 0.000 1.167 488 N HN 0.051 nan 8.380 nan 0.000 0.476 489 Q N 0.326 120.092 119.800 -0.057 0.000 2.137 489 Q HA 0.128 4.479 4.340 0.018 0.000 0.198 489 Q C -0.039 175.908 176.000 -0.089 0.000 0.960 489 Q CA 1.184 56.950 55.803 -0.063 0.000 0.847 489 Q CB -0.030 28.684 28.738 -0.040 0.000 0.915 489 Q HN 0.544 nan 8.270 nan 0.000 0.448 490 N N 1.100 119.746 118.700 -0.089 0.000 2.476 490 N HA 0.054 4.805 4.740 0.018 0.000 0.287 490 N C -0.222 175.190 175.510 -0.164 0.000 1.262 490 N CA -0.435 52.557 53.050 -0.096 0.000 0.980 490 N CB 0.371 38.825 38.487 -0.054 0.000 1.163 490 N HN -0.011 nan 8.380 nan 0.000 0.592 491 D N -0.313 120.006 120.400 -0.136 0.000 2.362 491 D HA 0.086 4.737 4.640 0.018 0.000 0.238 491 D C -0.266 175.943 176.300 -0.151 0.000 1.212 491 D CA 0.043 53.931 54.000 -0.188 0.000 0.902 491 D CB 0.304 41.063 40.800 -0.067 0.000 1.180 491 D HN 0.105 nan 8.370 nan 0.000 0.445 492 F N 1.178 121.137 119.950 0.014 0.000 2.602 492 F HA 0.175 4.713 4.527 0.018 0.000 0.367 492 F C 0.911 176.729 175.800 0.030 0.000 1.126 492 F CA 0.232 58.244 58.000 0.021 0.000 1.321 492 F CB 0.038 39.045 39.000 0.013 0.000 1.094 492 F HN 0.104 nan 8.300 nan 0.000 0.594 493 I N 1.209 121.930 120.570 0.251 0.000 2.644 493 I HA 0.497 4.678 4.170 0.018 0.000 0.291 493 I C 0.383 176.610 176.117 0.183 0.000 1.180 493 I CA -0.147 61.256 61.300 0.171 0.000 1.040 493 I CB 1.805 39.873 38.000 0.114 0.000 1.255 493 I HN 0.676 nan 8.210 nan 0.000 0.422 494 G N 4.313 113.223 108.800 0.184 0.000 2.184 494 G HA2 -0.264 3.707 3.960 0.018 0.000 0.264 494 G HA3 -0.264 3.707 3.960 0.018 0.000 0.264 494 G C 0.455 175.566 174.900 0.352 0.000 0.975 494 G CA 0.731 45.978 45.100 0.245 0.000 0.642 494 G HN 1.327 nan 8.290 nan 0.000 0.536 495 V N -3.385 116.665 119.914 0.226 0.000 3.605 495 V HA 0.534 4.665 4.120 0.018 0.000 0.284 495 V C 0.445 176.443 176.094 -0.160 0.000 1.386 495 V CA 0.760 63.159 62.300 0.165 0.000 1.053 495 V CB 0.395 32.288 31.823 0.117 0.000 0.857 495 V HN 0.351 nan 8.190 nan 0.000 0.436 496 E N 1.423 121.516 120.200 -0.178 0.000 2.210 496 E HA 0.676 5.037 4.350 0.018 0.000 0.266 496 E C -1.378 175.083 176.600 -0.230 0.000 0.883 496 E CA -0.596 55.576 56.400 -0.380 0.000 0.761 496 E CB 2.397 31.955 29.700 -0.237 0.000 1.156 496 E HN 0.486 nan 8.360 nan 0.000 0.412 497 F N -0.744 119.139 119.950 -0.111 0.000 2.692 497 F HA 0.472 5.010 4.527 0.018 0.000 0.320 497 F C -0.357 175.403 175.800 -0.067 0.000 1.123 497 F CA -1.711 56.235 58.000 -0.089 0.000 0.961 497 F CB 0.308 39.227 39.000 -0.135 0.000 1.383 497 F HN 0.131 nan 8.300 nan 0.000 0.483 498 N N 0.708 119.568 118.700 0.265 0.000 2.441 498 N HA 0.118 4.869 4.740 0.018 0.000 0.251 498 N C -1.052 174.580 175.510 0.204 0.000 1.242 498 N CA 0.212 53.356 53.050 0.157 0.000 0.898 498 N CB 0.236 38.775 38.487 0.087 0.000 1.100 498 N HN 0.826 nan 8.380 nan 0.000 0.443 499 D N 1.119 121.591 120.400 0.119 0.000 2.399 499 D HA 0.218 4.869 4.640 0.018 0.000 0.241 499 D C -0.721 175.622 176.300 0.071 0.000 1.133 499 D CA 0.116 54.184 54.000 0.114 0.000 0.890 499 D CB 0.509 41.346 40.800 0.062 0.000 1.201 499 D HN 0.293 nan 8.370 nan 0.000 0.432 500 I N 2.417 123.035 120.570 0.080 0.000 2.436 500 I HA 0.160 4.341 4.170 0.018 0.000 0.289 500 I C -0.788 175.322 176.117 -0.011 0.000 1.010 500 I CA -0.904 60.368 61.300 -0.048 0.000 1.098 500 I CB 1.912 39.803 38.000 -0.181 0.000 1.266 500 I HN 0.408 nan 8.210 nan 0.000 0.434 501 D N 5.918 126.276 120.400 -0.070 0.000 2.411 501 D HA 0.157 4.808 4.640 0.018 0.000 0.225 501 D C 0.512 176.784 176.300 -0.046 0.000 1.156 501 D CA -0.058 53.940 54.000 -0.003 0.000 0.874 501 D CB 0.550 41.342 40.800 -0.013 0.000 1.034 501 D HN 0.299 nan 8.370 nan 0.000 0.502 502 F N 1.580 121.526 119.950 -0.007 0.000 2.502 502 F HA -0.137 4.401 4.527 0.019 0.000 0.298 502 F C 2.626 178.409 175.800 -0.028 0.000 1.111 502 F CA 0.829 58.822 58.000 -0.012 0.000 1.445 502 F CB 0.128 39.131 39.000 0.005 0.000 1.081 502 F HN 0.395 nan 8.300 nan 0.000 0.558 503 S N -0.259 115.504 115.700 0.106 0.000 2.383 503 S HA -0.169 4.312 4.470 0.018 0.000 0.227 503 S C 1.870 176.450 174.600 -0.034 0.000 1.026 503 S CA 0.828 59.038 58.200 0.017 0.000 0.981 503 S CB -0.366 62.825 63.200 -0.014 0.000 0.818 503 S HN 0.352 nan 8.310 nan 0.000 0.472 504 K N 0.771 121.144 120.400 -0.046 0.000 2.103 504 K HA 0.129 4.460 4.320 0.018 0.000 0.204 504 K C 2.005 178.545 176.600 -0.101 0.000 1.052 504 K CA 1.083 57.325 56.287 -0.074 0.000 0.945 504 K CB -0.309 32.147 32.500 -0.073 0.000 0.722 504 K HN 0.292 nan 8.250 nan 0.000 0.443 505 I N 1.488 121.975 120.570 -0.137 0.000 2.151 505 I HA -0.289 3.892 4.170 0.018 0.000 0.243 505 I C 2.478 178.542 176.117 -0.090 0.000 1.080 505 I CA 1.634 62.837 61.300 -0.162 0.000 1.339 505 I CB -1.371 36.446 38.000 -0.305 0.000 1.039 505 I HN 0.130 nan 8.210 nan 0.000 0.409 506 A N 0.427 123.228 122.820 -0.032 0.000 1.873 506 A HA -0.259 4.072 4.320 0.018 0.000 0.215 506 A C 2.131 179.670 177.584 -0.075 0.000 1.186 506 A CA 1.998 54.020 52.037 -0.025 0.000 0.616 506 A CB -0.791 18.214 19.000 0.009 0.000 0.823 506 A HN 0.416 nan 8.150 nan 0.000 0.442 507 D N -0.210 120.142 120.400 -0.080 0.000 2.116 507 D HA -0.122 4.529 4.640 0.018 0.000 0.193 507 D C 2.009 178.227 176.300 -0.136 0.000 0.998 507 D CA 1.825 55.779 54.000 -0.078 0.000 0.836 507 D CB -0.667 40.094 40.800 -0.066 0.000 0.951 507 D HN 0.313 nan 8.370 nan 0.000 0.449 508 G N 0.064 108.766 108.800 -0.163 0.000 2.503 508 G HA2 -0.237 3.734 3.960 0.018 0.000 0.221 508 G HA3 -0.237 3.734 3.960 0.018 0.000 0.221 508 G C 1.514 176.152 174.900 -0.436 0.000 1.131 508 G CA 1.647 46.606 45.100 -0.234 0.000 0.756 508 G HN 0.476 nan 8.290 nan 0.000 0.572 509 V N -3.660 116.045 119.914 -0.349 0.000 3.514 509 V HA 0.307 4.438 4.120 0.018 0.000 0.301 509 V C 0.710 176.601 176.094 -0.340 0.000 1.346 509 V CA 0.068 62.146 62.300 -0.370 0.000 1.156 509 V CB -1.106 30.628 31.823 -0.149 0.000 1.029 509 V HN 0.527 nan 8.190 nan 0.000 0.428 510 H N -0.942 118.108 119.070 -0.033 0.000 2.882 510 H HA -0.145 4.422 4.556 0.018 0.000 0.314 510 H C -0.187 175.121 175.328 -0.033 0.000 1.270 510 H CA 1.264 57.291 56.048 -0.035 0.000 1.165 510 H CB -1.569 28.174 29.762 -0.031 0.000 1.436 510 H HN 0.744 nan 8.280 nan 0.000 0.431 511 M N 0.605 120.215 119.600 0.017 0.000 2.321 511 M HA 0.308 4.799 4.480 0.018 0.000 0.315 511 M C -0.094 176.184 176.300 -0.037 0.000 1.052 511 M CA -0.580 54.721 55.300 0.002 0.000 0.936 511 M CB 1.740 34.337 32.600 -0.004 0.000 1.639 511 M HN 0.179 nan 8.290 nan 0.000 0.433 512 Q N 2.320 122.090 119.800 -0.049 0.000 2.364 512 Q HA 0.560 4.911 4.340 0.018 0.000 0.267 512 Q C -0.883 174.980 176.000 -0.227 0.000 0.999 512 Q CA 0.229 55.942 55.803 -0.151 0.000 0.886 512 Q CB 1.138 29.810 28.738 -0.110 0.000 1.243 512 Q HN 0.765 nan 8.270 nan 0.000 0.415 513 A N 2.165 124.701 122.820 -0.473 0.000 2.599 513 A HA 0.782 5.113 4.320 0.018 0.000 0.290 513 A C -1.867 175.251 177.584 -0.775 0.000 1.101 513 A CA -0.665 51.124 52.037 -0.415 0.000 0.674 513 A CB 1.163 20.081 19.000 -0.137 0.000 1.277 513 A HN 0.561 nan 8.150 nan 0.000 0.419 514 F N -0.370 119.550 119.950 -0.050 0.000 2.591 514 F HA 0.750 5.288 4.527 0.018 0.000 0.309 514 F C 0.058 175.827 175.800 -0.050 0.000 1.098 514 F CA -0.378 57.588 58.000 -0.058 0.000 0.937 514 F CB 2.495 41.434 39.000 -0.100 0.000 1.250 514 F HN 0.661 nan 8.300 nan 0.000 0.447 515 R N 2.176 122.755 120.500 0.130 0.000 2.437 515 R HA 0.841 5.192 4.340 0.018 0.000 0.310 515 R C -1.880 174.460 176.300 0.067 0.000 0.955 515 R CA -0.668 55.478 56.100 0.077 0.000 0.851 515 R CB 1.558 31.888 30.300 0.050 0.000 1.161 515 R HN 0.594 nan 8.270 nan 0.000 0.446 516 V N 1.868 121.805 119.914 0.038 0.000 2.735 516 V HA 0.553 4.684 4.120 0.018 0.000 0.310 516 V C -0.286 175.812 176.094 0.007 0.000 1.061 516 V CA -0.546 61.770 62.300 0.026 0.000 0.913 516 V CB 1.943 33.781 31.823 0.025 0.000 1.005 516 V HN 1.059 nan 8.190 nan 0.000 0.428 517 N N 1.120 119.823 118.700 0.005 0.000 2.143 517 N HA 0.337 5.088 4.740 0.018 0.000 0.229 517 N C -0.243 175.261 175.510 -0.010 0.000 1.294 517 N CA -0.821 52.226 53.050 -0.006 0.000 0.883 517 N CB 0.855 39.340 38.487 -0.002 0.000 1.148 517 N HN 0.659 nan 8.380 nan 0.000 0.511 518 K N 0.412 120.809 120.400 -0.005 0.000 2.422 518 K HA 0.373 4.704 4.320 0.018 0.000 0.251 518 K C 0.267 176.862 176.600 -0.009 0.000 0.933 518 K CA -0.754 55.529 56.287 -0.008 0.000 0.798 518 K CB 2.471 34.969 32.500 -0.004 0.000 1.238 518 K HN -0.102 nan 8.250 nan 0.000 0.428 519 I N 1.983 122.543 120.570 -0.017 0.000 2.236 519 I HA -0.346 3.835 4.170 0.018 0.000 0.249 519 I C 2.233 178.341 176.117 -0.015 0.000 1.102 519 I CA 1.571 62.857 61.300 -0.022 0.000 1.365 519 I CB -0.026 37.957 38.000 -0.027 0.000 1.051 519 I HN 0.688 nan 8.210 nan 0.000 0.420 520 E N 0.899 121.093 120.200 -0.010 0.000 2.482 520 E HA -0.193 4.168 4.350 0.018 0.000 0.196 520 E C 1.575 178.176 176.600 0.001 0.000 1.047 520 E CA 0.617 57.013 56.400 -0.007 0.000 0.869 520 E CB -0.287 29.409 29.700 -0.007 0.000 0.836 520 E HN 0.629 nan 8.360 nan 0.000 0.520 521 Q N 0.494 120.299 119.800 0.008 0.000 2.389 521 Q HA 0.137 4.488 4.340 0.018 0.000 0.204 521 Q C 2.281 178.302 176.000 0.035 0.000 0.944 521 Q CA 0.316 56.129 55.803 0.015 0.000 0.908 521 Q CB 0.002 28.751 28.738 0.018 0.000 1.002 521 Q HN 0.263 nan 8.270 nan 0.000 0.493 522 L N 0.728 121.983 121.223 0.054 0.000 1.989 522 L HA -0.169 4.182 4.340 0.018 0.000 0.211 522 L C -0.625 176.340 176.870 0.159 0.000 1.071 522 L CA 1.467 56.391 54.840 0.139 0.000 0.749 522 L CB -1.588 40.483 42.059 0.019 0.000 0.890 522 L HN 0.135 nan 8.230 nan 0.000 0.431 523 P HA -0.177 nan 4.420 nan 0.000 0.215 523 P C 0.940 178.268 177.300 0.045 0.000 1.157 523 P CA 1.548 64.669 63.100 0.035 0.000 0.874 523 P CB -0.013 31.687 31.700 0.000 0.000 0.790 524 D N -1.094 119.311 120.400 0.009 0.000 2.117 524 D HA -0.082 4.569 4.640 0.018 0.000 0.198 524 D C 2.042 178.269 176.300 -0.122 0.000 0.982 524 D CA 0.983 54.961 54.000 -0.036 0.000 0.828 524 D CB -0.675 40.105 40.800 -0.034 0.000 0.967 524 D HN -0.018 nan 8.370 nan 0.000 0.464 525 V N 0.854 120.667 119.914 -0.167 0.000 2.343 525 V HA -0.232 3.899 4.120 0.018 0.000 0.247 525 V C 2.184 177.990 176.094 -0.480 0.000 1.051 525 V CA 1.336 63.349 62.300 -0.478 0.000 1.036 525 V CB -0.601 30.963 31.823 -0.432 0.000 0.654 525 V HN 0.056 nan 8.190 nan 0.000 0.451 526 F N 0.002 119.825 119.950 -0.213 0.000 2.234 526 F HA -0.064 4.474 4.527 0.018 0.000 0.299 526 F C 2.513 178.253 175.800 -0.100 0.000 1.087 526 F CA 1.142 59.067 58.000 -0.124 0.000 1.340 526 F CB -0.320 38.650 39.000 -0.050 0.000 1.031 526 F HN 0.127 nan 8.300 nan 0.000 0.500 527 E N 0.279 120.504 120.200 0.042 0.000 2.077 527 E HA -0.211 4.150 4.350 0.018 0.000 0.193 527 E C 2.148 178.720 176.600 -0.047 0.000 0.989 527 E CA 1.094 57.498 56.400 0.007 0.000 0.800 527 E CB -0.519 29.181 29.700 -0.000 0.000 0.746 527 E HN 0.554 nan 8.360 nan 0.000 0.452 528 Q N 0.270 119.985 119.800 -0.142 0.000 2.084 528 Q HA -0.120 4.231 4.340 0.018 0.000 0.202 528 Q C 2.211 178.153 176.000 -0.096 0.000 0.978 528 Q CA 1.501 57.218 55.803 -0.145 0.000 0.844 528 Q CB -0.219 28.337 28.738 -0.303 0.000 0.898 528 Q HN 0.227 nan 8.270 nan 0.000 0.426 529 A N 1.615 124.320 122.820 -0.192 0.000 1.865 529 A HA -0.265 4.066 4.320 0.018 0.000 0.217 529 A C 2.024 179.588 177.584 -0.034 0.000 1.191 529 A CA 1.806 53.791 52.037 -0.087 0.000 0.623 529 A CB -0.552 18.331 19.000 -0.196 0.000 0.826 529 A HN 0.252 nan 8.150 nan 0.000 0.444 530 K N -0.454 119.938 120.400 -0.013 0.000 2.044 530 K HA -0.193 4.138 4.320 0.018 0.000 0.210 530 K C 2.131 178.713 176.600 -0.031 0.000 1.049 530 K CA 1.625 57.910 56.287 -0.003 0.000 0.927 530 K CB -0.350 32.174 32.500 0.040 0.000 0.713 530 K HN 0.402 nan 8.250 nan 0.000 0.443 531 A N 0.914 123.724 122.820 -0.016 0.000 1.872 531 A HA -0.081 4.250 4.320 0.018 0.000 0.214 531 A C 2.093 179.673 177.584 -0.008 0.000 1.187 531 A CA 1.379 53.407 52.037 -0.014 0.000 0.614 531 A CB -0.535 18.474 19.000 0.015 0.000 0.826 531 A HN 0.345 nan 8.150 nan 0.000 0.442 532 I N 0.178 120.767 120.570 0.031 0.000 2.194 532 I HA -0.317 3.864 4.170 0.018 0.000 0.246 532 I C 2.658 178.784 176.117 0.014 0.000 1.093 532 I CA 1.268 62.607 61.300 0.064 0.000 1.355 532 I CB -0.212 37.852 38.000 0.106 0.000 1.046 532 I HN 0.333 nan 8.210 nan 0.000 0.413 533 A N -0.087 122.711 122.820 -0.036 0.000 2.239 533 A HA -0.106 4.225 4.320 0.018 0.000 0.209 533 A C 2.020 179.516 177.584 -0.146 0.000 1.171 533 A CA 0.611 52.600 52.037 -0.080 0.000 0.768 533 A CB -0.293 18.638 19.000 -0.116 0.000 0.790 533 A HN 0.391 nan 8.150 nan 0.000 0.478 534 Q N -0.528 119.133 119.800 -0.232 0.000 2.291 534 Q HA -0.158 4.193 4.340 0.018 0.000 0.206 534 Q C 0.725 176.363 176.000 -0.603 0.000 0.976 534 Q CA 1.934 57.460 55.803 -0.461 0.000 0.875 534 Q CB -0.311 28.039 28.738 -0.646 0.000 0.927 534 Q HN 0.978 nan 8.270 nan 0.000 0.450 535 H N -1.764 117.308 119.070 0.005 0.000 3.583 535 H HA 0.277 4.845 4.556 0.019 0.000 0.251 535 H C -0.093 175.255 175.328 0.034 0.000 1.060 535 H CA -0.135 55.920 56.048 0.011 0.000 1.159 535 H CB 1.127 30.891 29.762 0.004 0.000 1.496 535 H HN -0.081 nan 8.280 nan 0.000 0.540 536 E N 0.883 121.157 120.200 0.124 0.000 2.390 536 E HA 0.257 4.618 4.350 0.018 0.000 0.277 536 E C -2.864 173.772 176.600 0.059 0.000 0.939 536 E CA -2.244 54.223 56.400 0.113 0.000 0.769 536 E CB 2.369 32.144 29.700 0.124 0.000 1.251 536 E HN -0.074 nan 8.360 nan 0.000 0.450 537 P HA 0.136 nan 4.420 nan 0.000 0.269 537 P C -0.433 176.885 177.300 0.030 0.000 1.215 537 P CA -0.210 62.905 63.100 0.024 0.000 0.780 537 P CB 0.914 32.627 31.700 0.022 0.000 0.898 538 V N 3.236 123.166 119.914 0.027 0.000 3.049 538 V HA 0.640 4.771 4.120 0.018 0.000 0.309 538 V C -1.601 174.521 176.094 0.047 0.000 1.148 538 V CA -1.117 61.214 62.300 0.051 0.000 0.990 538 V CB 2.214 34.097 31.823 0.101 0.000 1.039 538 V HN 0.448 nan 8.190 nan 0.000 0.430 539 L N 5.295 126.552 121.223 0.057 0.000 2.408 539 L HA 0.723 5.074 4.340 0.018 0.000 0.268 539 L C -1.331 175.585 176.870 0.076 0.000 0.986 539 L CA -0.450 54.422 54.840 0.054 0.000 0.820 539 L CB 1.865 43.957 42.059 0.056 0.000 1.303 539 L HN 0.719 nan 8.230 nan 0.000 0.411 540 I N 3.729 124.308 120.570 0.014 0.000 2.362 540 I HA 0.304 4.485 4.170 0.018 0.000 0.289 540 I C -0.908 175.187 176.117 -0.037 0.000 0.994 540 I CA -0.363 60.922 61.300 -0.026 0.000 1.158 540 I CB 1.669 39.510 38.000 -0.265 0.000 1.315 540 I HN 0.481 nan 8.210 nan 0.000 0.451 541 D N 6.315 126.720 120.400 0.008 0.000 2.396 541 D HA 0.456 5.107 4.640 0.018 0.000 0.225 541 D C -0.476 175.804 176.300 -0.033 0.000 1.121 541 D CA -0.229 53.775 54.000 0.007 0.000 0.853 541 D CB 1.382 42.242 40.800 0.100 0.000 1.043 541 D HN 0.556 nan 8.370 nan 0.000 0.500 542 A N 4.250 126.999 122.820 -0.118 0.000 2.294 542 A HA 0.431 4.762 4.320 0.018 0.000 0.316 542 A C -0.221 177.307 177.584 -0.093 0.000 1.359 542 A CA -0.692 51.257 52.037 -0.148 0.000 0.956 542 A CB 0.520 19.311 19.000 -0.348 0.000 1.155 542 A HN 0.405 nan 8.150 nan 0.000 0.544 543 V N 5.612 125.503 119.914 -0.039 0.000 2.387 543 V HA 0.238 4.369 4.120 0.018 0.000 0.260 543 V C 0.421 176.495 176.094 -0.033 0.000 1.054 543 V CA 0.234 62.524 62.300 -0.016 0.000 0.967 543 V CB -0.483 31.342 31.823 0.003 0.000 1.036 543 V HN 0.745 nan 8.190 nan 0.000 0.481 544 I N 2.268 122.819 120.570 -0.031 0.000 2.982 544 I HA 0.788 4.969 4.170 0.018 0.000 0.312 544 I C 0.675 176.764 176.117 -0.047 0.000 1.041 544 I CA -0.622 60.650 61.300 -0.046 0.000 1.053 544 I CB 2.108 40.087 38.000 -0.036 0.000 1.248 544 I HN 0.546 nan 8.210 nan 0.000 0.471 545 T N -0.185 114.332 114.554 -0.062 0.000 2.766 545 T HA 0.305 4.666 4.350 0.018 0.000 0.295 545 T C 0.984 175.645 174.700 -0.064 0.000 1.024 545 T CA -0.150 61.915 62.100 -0.058 0.000 1.018 545 T CB 1.011 69.847 68.868 -0.053 0.000 1.002 545 T HN 0.928 nan 8.240 nan 0.000 0.532 546 G N 0.317 109.077 108.800 -0.068 0.000 3.279 546 G HA2 0.151 4.122 3.960 0.018 0.000 0.230 546 G HA3 0.151 4.122 3.960 0.018 0.000 0.230 546 G C 0.027 174.893 174.900 -0.056 0.000 1.230 546 G CA -0.472 44.580 45.100 -0.080 0.000 0.891 546 G HN 0.767 nan 8.290 nan 0.000 0.518 547 D N 0.534 120.915 120.400 -0.032 0.000 2.424 547 D HA 0.077 4.728 4.640 0.018 0.000 0.244 547 D C 0.487 176.828 176.300 0.067 0.000 1.134 547 D CA 0.173 54.181 54.000 0.014 0.000 0.881 547 D CB 1.463 42.295 40.800 0.054 0.000 1.191 547 D HN 0.177 nan 8.370 nan 0.000 0.445 548 R N 2.884 123.455 120.500 0.118 0.000 2.308 548 R HA 0.270 4.621 4.340 0.018 0.000 0.305 548 R C -2.431 174.086 176.300 0.361 0.000 1.053 548 R CA -1.298 54.924 56.100 0.204 0.000 0.957 548 R CB 0.628 31.061 30.300 0.222 0.000 1.022 548 R HN 0.108 nan 8.270 nan 0.000 0.461 549 P HA -0.013 nan 4.420 nan 0.000 0.271 549 P C -0.562 176.828 177.300 0.149 0.000 1.218 549 P CA -0.338 62.963 63.100 0.335 0.000 0.780 549 P CB 0.526 32.402 31.700 0.295 0.000 0.901 550 L N 4.844 126.096 121.223 0.048 0.000 2.601 550 L HA 0.120 4.472 4.340 0.018 0.000 0.277 550 L C -2.011 174.751 176.870 -0.180 0.000 1.219 550 L CA -1.115 53.472 54.840 -0.421 0.000 0.915 550 L CB -0.082 41.906 42.059 -0.118 0.000 1.160 550 L HN 0.281 nan 8.230 nan 0.000 0.494 551 P HA 0.152 nan 4.420 nan 0.000 0.291 551 P C -0.172 177.118 177.300 -0.016 0.000 1.340 551 P CA -0.431 62.624 63.100 -0.076 0.000 0.799 551 P CB 1.637 33.298 31.700 -0.064 0.000 0.917 552 A N 4.268 127.083 122.820 -0.007 0.000 2.067 552 A HA -0.168 4.163 4.320 0.018 0.000 0.219 552 A C 1.503 179.044 177.584 -0.071 0.000 1.158 552 A CA 1.321 53.316 52.037 -0.070 0.000 0.661 552 A CB -0.579 18.344 19.000 -0.129 0.000 0.801 552 A HN 0.496 nan 8.150 nan 0.000 0.452 553 E N 0.582 120.764 120.200 -0.031 0.000 2.442 553 E HA 0.005 4.366 4.350 0.018 0.000 0.195 553 E C 0.325 176.910 176.600 -0.026 0.000 1.030 553 E CA 0.678 57.062 56.400 -0.026 0.000 0.869 553 E CB -0.071 29.629 29.700 0.000 0.000 0.857 553 E HN 0.606 nan 8.360 nan 0.000 0.505 554 K N 1.423 121.817 120.400 -0.010 0.000 3.163 554 K HA 0.307 4.638 4.320 0.018 0.000 0.186 554 K C -0.661 175.922 176.600 -0.028 0.000 1.111 554 K CA -0.274 56.014 56.287 0.001 0.000 0.918 554 K CB 0.584 33.117 32.500 0.055 0.000 1.059 554 K HN 0.021 nan 8.250 nan 0.000 0.558 555 L N 1.792 122.914 121.223 -0.167 0.000 2.456 555 L HA 0.171 4.522 4.340 0.018 0.000 0.272 555 L C 0.610 177.081 176.870 -0.666 0.000 1.189 555 L CA -0.088 54.463 54.840 -0.482 0.000 0.846 555 L CB 0.225 42.084 42.059 -0.332 0.000 1.111 555 L HN 0.132 nan 8.230 nan 0.000 0.475 556 R N 5.471 125.171 120.500 -1.333 0.000 2.564 556 R HA 0.326 4.677 4.340 0.018 0.000 0.282 556 R C -0.055 175.858 176.300 -0.646 0.000 1.573 556 R CA -0.075 55.587 56.100 -0.730 0.000 1.588 556 R CB 0.562 30.622 30.300 -0.401 0.000 1.154 556 R HN 0.721 nan 8.270 nan 0.000 0.606 557 L N -0.679 120.287 121.223 -0.430 0.000 2.840 557 L HA 0.249 4.600 4.340 0.018 0.000 0.249 557 L C 0.103 176.887 176.870 -0.143 0.000 1.119 557 L CA 0.086 54.782 54.840 -0.241 0.000 0.930 557 L CB 0.644 42.580 42.059 -0.205 0.000 1.295 557 L HN 0.154 nan 8.230 nan 0.000 0.534 558 D N -0.174 120.139 120.400 -0.145 0.000 2.392 558 D HA 0.110 4.761 4.640 0.018 0.000 0.228 558 D C 1.236 177.487 176.300 -0.082 0.000 1.074 558 D CA 0.005 53.943 54.000 -0.103 0.000 0.838 558 D CB 1.596 42.336 40.800 -0.099 0.000 1.067 558 D HN 0.047 nan 8.370 nan 0.000 0.511 559 S N 3.037 118.698 115.700 -0.065 0.000 2.423 559 S HA -0.282 4.199 4.470 0.018 0.000 0.238 559 S C 1.915 176.488 174.600 -0.044 0.000 1.028 559 S CA 1.125 59.295 58.200 -0.049 0.000 1.000 559 S CB -0.373 62.802 63.200 -0.042 0.000 0.797 559 S HN 0.491 nan 8.310 nan 0.000 0.487 560 A N 2.337 125.129 122.820 -0.047 0.000 1.829 560 A HA 0.074 4.405 4.320 0.018 0.000 0.216 560 A C 2.274 179.833 177.584 -0.042 0.000 1.207 560 A CA 1.873 53.885 52.037 -0.041 0.000 0.622 560 A CB -0.893 18.083 19.000 -0.040 0.000 0.846 560 A HN 0.532 nan 8.150 nan 0.000 0.447 561 M N 0.397 119.966 119.600 -0.051 0.000 2.686 561 M HA 0.048 4.539 4.480 0.018 0.000 0.246 561 M C 0.212 176.480 176.300 -0.052 0.000 1.096 561 M CA 0.883 56.152 55.300 -0.051 0.000 1.076 561 M CB -0.155 32.408 32.600 -0.061 0.000 1.504 561 M HN 0.522 nan 8.290 nan 0.000 0.524 562 S N -3.169 112.499 115.700 -0.054 0.000 2.588 562 S HA 0.517 4.998 4.470 0.018 0.000 0.269 562 S C -0.352 174.228 174.600 -0.034 0.000 1.157 562 S CA -1.212 56.960 58.200 -0.046 0.000 0.824 562 S CB 1.150 64.312 63.200 -0.064 0.000 1.126 562 S HN 0.108 nan 8.310 nan 0.000 0.464 563 S N 0.396 116.084 115.700 -0.020 0.000 2.566 563 S HA 0.403 4.884 4.470 0.018 0.000 0.280 563 S C 1.511 176.106 174.600 -0.008 0.000 1.343 563 S CA -0.028 58.166 58.200 -0.010 0.000 1.036 563 S CB 0.320 63.520 63.200 -0.001 0.000 0.866 563 S HN 1.627 nan 8.310 nan 0.000 0.526 564 A N 3.810 126.627 122.820 -0.005 0.000 2.015 564 A HA 0.223 4.554 4.320 0.018 0.000 0.219 564 A C 2.341 179.932 177.584 0.013 0.000 1.163 564 A CA 1.576 53.613 52.037 0.000 0.000 0.646 564 A CB -1.305 17.694 19.000 -0.002 0.000 0.806 564 A HN 1.251 nan 8.150 nan 0.000 0.448 565 A N -0.088 122.741 122.820 0.015 0.000 1.898 565 A HA -0.070 4.261 4.320 0.018 0.000 0.214 565 A C 1.750 179.359 177.584 0.041 0.000 1.183 565 A CA 1.608 53.660 52.037 0.024 0.000 0.622 565 A CB -0.445 18.566 19.000 0.019 0.000 0.824 565 A HN 0.388 nan 8.150 nan 0.000 0.444 566 D N 0.289 120.712 120.400 0.039 0.000 2.123 566 D HA -0.132 4.519 4.640 0.018 0.000 0.196 566 D C 1.770 178.127 176.300 0.095 0.000 0.992 566 D CA 1.207 55.244 54.000 0.062 0.000 0.833 566 D CB -0.309 40.511 40.800 0.032 0.000 0.954 566 D HN 0.522 nan 8.370 nan 0.000 0.455 567 I N 0.632 121.234 120.570 0.054 0.000 2.315 567 I HA -0.180 4.001 4.170 0.018 0.000 0.248 567 I C 2.393 178.589 176.117 0.132 0.000 1.117 567 I CA 0.837 62.177 61.300 0.067 0.000 1.404 567 I CB -0.074 37.931 38.000 0.008 0.000 1.071 567 I HN -0.068 nan 8.210 nan 0.000 0.419 568 E N 1.226 121.480 120.200 0.089 0.000 2.047 568 E HA -0.174 4.187 4.350 0.018 0.000 0.191 568 E C 2.308 178.962 176.600 0.091 0.000 0.987 568 E CA 1.479 57.927 56.400 0.079 0.000 0.799 568 E CB -0.082 29.645 29.700 0.046 0.000 0.752 568 E HN 0.438 nan 8.360 nan 0.000 0.449 569 A N 0.617 123.493 122.820 0.093 0.000 1.883 569 A HA -0.199 4.132 4.320 0.018 0.000 0.217 569 A C 2.188 179.825 177.584 0.089 0.000 1.186 569 A CA 1.468 53.548 52.037 0.071 0.000 0.624 569 A CB -1.020 18.021 19.000 0.068 0.000 0.822 569 A HN 0.363 nan 8.150 nan 0.000 0.444 570 F N 0.762 120.741 119.950 0.048 0.000 2.043 570 F HA -0.228 4.309 4.527 0.018 0.000 0.297 570 F C 2.284 178.169 175.800 0.140 0.000 1.121 570 F CA 2.436 60.522 58.000 0.143 0.000 1.199 570 F CB -0.195 38.902 39.000 0.162 0.000 0.968 570 F HN 0.120 nan 8.300 nan 0.000 0.478 571 K N -0.403 120.181 120.400 0.307 0.000 2.103 571 K HA -0.268 4.064 4.320 0.018 0.000 0.207 571 K C 2.121 178.748 176.600 0.045 0.000 1.048 571 K CA 1.830 58.225 56.287 0.179 0.000 0.930 571 K CB -0.342 32.262 32.500 0.172 0.000 0.716 571 K HN 0.348 nan 8.250 nan 0.000 0.444 572 Q N 0.733 120.537 119.800 0.006 0.000 1.993 572 Q HA -0.140 4.211 4.340 0.018 0.000 0.202 572 Q C 2.107 178.028 176.000 -0.133 0.000 0.984 572 Q CA 1.590 57.367 55.803 -0.042 0.000 0.837 572 Q CB -0.054 28.660 28.738 -0.040 0.000 0.902 572 Q HN 0.149 nan 8.270 nan 0.000 0.423 573 R N -1.072 119.259 120.500 -0.281 0.000 2.096 573 R HA -0.189 4.162 4.340 0.018 0.000 0.240 573 R C 0.991 176.940 176.300 -0.586 0.000 1.139 573 R CA 1.770 57.542 56.100 -0.546 0.000 0.952 573 R CB -0.150 29.602 30.300 -0.913 0.000 0.854 573 R HN 0.347 nan 8.270 nan 0.000 0.436 574 Y N 0.514 120.711 120.300 -0.172 0.000 2.493 574 Y HA 0.216 4.778 4.550 0.019 0.000 0.275 574 Y C -0.216 175.719 175.900 0.058 0.000 1.183 574 Y CA -0.136 57.896 58.100 -0.113 0.000 1.258 574 Y CB 0.118 38.365 38.460 -0.354 0.000 1.108 574 Y HN 0.162 nan 8.280 nan 0.000 0.521 575 E N -0.390 119.872 120.200 0.104 0.000 2.328 575 E HA -0.255 4.106 4.350 0.018 0.000 0.233 575 E C 0.593 177.355 176.600 0.269 0.000 1.219 575 E CA 0.417 56.896 56.400 0.131 0.000 0.717 575 E CB -1.156 28.589 29.700 0.075 0.000 1.210 575 E HN 0.502 nan 8.360 nan 0.000 0.381 576 A N 0.423 123.371 122.820 0.212 0.000 2.610 576 A HA 0.187 4.518 4.320 0.018 0.000 0.286 576 A C 1.412 179.075 177.584 0.131 0.000 1.306 576 A CA -0.236 51.894 52.037 0.154 0.000 0.942 576 A CB 0.310 19.303 19.000 -0.011 0.000 1.112 576 A HN 0.152 nan 8.150 nan 0.000 0.527 577 Q N 0.630 120.505 119.800 0.126 0.000 2.112 577 Q HA -0.174 4.177 4.340 0.018 0.000 0.206 577 Q C 0.609 176.660 176.000 0.085 0.000 0.987 577 Q CA 2.133 57.992 55.803 0.093 0.000 0.858 577 Q CB -0.042 28.738 28.738 0.070 0.000 0.905 577 Q HN 0.595 nan 8.270 nan 0.000 0.420 578 D N -0.774 119.687 120.400 0.101 0.000 2.339 578 D HA 0.058 4.709 4.640 0.018 0.000 0.217 578 D C -0.110 176.252 176.300 0.103 0.000 1.050 578 D CA 0.113 54.169 54.000 0.093 0.000 0.856 578 D CB 0.264 41.121 40.800 0.095 0.000 0.922 578 D HN 0.227 nan 8.370 nan 0.000 0.518 579 L N 1.508 122.783 121.223 0.087 0.000 2.349 579 L HA 0.148 4.499 4.340 0.018 0.000 0.275 579 L C 0.297 177.208 176.870 0.069 0.000 1.115 579 L CA -0.039 54.843 54.840 0.070 0.000 0.820 579 L CB 1.015 43.050 42.059 -0.040 0.000 1.135 579 L HN -0.220 nan 8.230 nan 0.000 0.445 580 Q N 4.913 124.777 119.800 0.106 0.000 2.342 580 Q HA 0.481 4.832 4.340 0.018 0.000 0.267 580 Q C -2.376 173.663 176.000 0.065 0.000 1.038 580 Q CA -1.854 53.974 55.803 0.041 0.000 0.832 580 Q CB 2.375 31.088 28.738 -0.042 0.000 1.323 580 Q HN 0.365 nan 8.270 nan 0.000 0.448 581 P HA 0.013 nan 4.420 nan 0.000 0.274 581 P C 0.732 178.050 177.300 0.031 0.000 1.237 581 P CA -0.388 62.691 63.100 -0.036 0.000 0.793 581 P CB 0.942 32.591 31.700 -0.085 0.000 0.977 582 L N 2.533 123.772 121.223 0.026 0.000 2.189 582 L HA -0.207 4.144 4.340 0.018 0.000 0.214 582 L C 2.226 179.126 176.870 0.050 0.000 1.097 582 L CA 1.919 56.800 54.840 0.069 0.000 0.764 582 L CB -1.416 40.620 42.059 -0.039 0.000 0.900 582 L HN 0.304 nan 8.230 nan 0.000 0.436 583 S N -1.131 114.562 115.700 -0.012 0.000 2.380 583 S HA -0.298 4.183 4.470 0.018 0.000 0.229 583 S C 1.863 176.432 174.600 -0.052 0.000 1.050 583 S CA 2.136 60.318 58.200 -0.030 0.000 1.100 583 S CB -0.988 62.178 63.200 -0.058 0.000 0.984 583 S HN 0.599 nan 8.310 nan 0.000 0.434 584 T N 0.746 115.212 114.554 -0.148 0.000 2.720 584 T HA -0.110 4.251 4.350 0.018 0.000 0.268 584 T C 1.441 175.981 174.700 -0.267 0.000 1.037 584 T CA 1.535 63.464 62.100 -0.285 0.000 1.144 584 T CB -0.411 68.149 68.868 -0.513 0.000 0.864 584 T HN 0.506 nan 8.240 nan 0.000 0.444 585 Y N 0.321 120.633 120.300 0.021 0.000 2.519 585 Y HA 0.301 4.863 4.550 0.019 0.000 0.287 585 Y C 1.991 177.989 175.900 0.164 0.000 1.128 585 Y CA -0.036 58.118 58.100 0.090 0.000 1.282 585 Y CB -0.359 38.120 38.460 0.031 0.000 1.027 585 Y HN 0.147 nan 8.280 nan 0.000 0.551 586 L N -0.115 121.232 121.223 0.207 0.000 2.044 586 L HA -0.190 4.161 4.340 0.018 0.000 0.205 586 L C 2.147 179.123 176.870 0.176 0.000 1.075 586 L CA 1.473 56.429 54.840 0.194 0.000 0.747 586 L CB -0.368 41.777 42.059 0.144 0.000 0.903 586 L HN 0.128 nan 8.230 nan 0.000 0.435 587 K N -0.137 120.317 120.400 0.090 0.000 2.025 587 K HA -0.193 4.138 4.320 0.018 0.000 0.207 587 K C 2.021 178.626 176.600 0.008 0.000 1.049 587 K CA 1.216 57.525 56.287 0.037 0.000 0.933 587 K CB -0.252 32.240 32.500 -0.014 0.000 0.714 587 K HN 0.325 nan 8.250 nan 0.000 0.438 588 Q N -0.377 119.411 119.800 -0.020 0.000 2.325 588 Q HA -0.157 4.194 4.340 0.018 0.000 0.211 588 Q C 0.850 176.611 176.000 -0.397 0.000 0.988 588 Q CA 1.308 57.000 55.803 -0.185 0.000 0.887 588 Q CB -0.053 28.582 28.738 -0.172 0.000 0.915 588 Q HN 0.310 nan 8.270 nan 0.000 0.440 589 F N -2.032 117.947 119.950 0.047 0.000 2.688 589 F HA 0.313 4.852 4.527 0.019 0.000 0.310 589 F C 1.233 177.068 175.800 0.058 0.000 1.098 589 F CA 0.337 58.372 58.000 0.058 0.000 1.228 589 F CB 1.439 40.483 39.000 0.073 0.000 1.042 589 F HN 0.061 nan 8.300 nan 0.000 0.557 590 G N 0.635 109.520 108.800 0.141 0.000 2.195 590 G HA2 -0.266 3.705 3.960 0.018 0.000 0.246 590 G HA3 -0.266 3.705 3.960 0.018 0.000 0.246 590 G C 0.246 175.209 174.900 0.104 0.000 0.984 590 G CA -0.256 44.902 45.100 0.098 0.000 0.633 590 G HN 0.195 nan 8.290 nan 0.000 0.525 591 L N 1.631 122.941 121.223 0.146 0.000 2.417 591 L HA 0.426 4.777 4.340 0.018 0.000 0.268 591 L C 0.398 177.323 176.870 0.091 0.000 1.158 591 L CA -0.704 54.214 54.840 0.129 0.000 0.819 591 L CB 0.422 42.596 42.059 0.193 0.000 1.112 591 L HN 0.185 nan 8.230 nan 0.000 0.458 592 D N 0.318 120.756 120.400 0.063 0.000 2.357 592 D HA 0.170 4.821 4.640 0.018 0.000 0.242 592 D C -0.303 176.026 176.300 0.048 0.000 1.153 592 D CA -0.333 53.691 54.000 0.040 0.000 0.918 592 D CB 0.686 41.497 40.800 0.019 0.000 1.181 592 D HN 0.384 nan 8.370 nan 0.000 0.435 593 D N 0.000 120.418 120.400 0.030 0.000 6.856 593 D HA 0.000 4.651 4.640 0.018 0.000 0.175 593 D CA 0.000 54.017 54.000 0.028 0.000 0.868 593 D CB 0.000 40.807 40.800 0.011 0.000 0.688 593 D HN 0.000 nan 8.370 nan 0.000 0.683